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NCID-ZINC06002456
MMsINC code: MMs02514485
Type:
Neutral
Formula:
C
3
2
H
4
1
N
5
O
8
SMILES:
O=C1NCCC(=O)NCCCCC(NC(=O)C(NC(OCc2ccccc2)=O)CC(OCc2ccccc2)=O
)C(=O)NC1(C)C
InChI:
InChI=1/C32H41N5O8/c1-32(2)30(42)34-18-16-26(38)33-17-10-9-15-24(29(41)37-32)35-28(40)25(19-27(39)44-20-22-11-5-3-6-12-22)36-31(43)45-21-23-13-7-4-8-14-23/h3-8,11-14,24-25H,9-10,15-21H2,1-2H3,(H,33,38)(H,34,42)(H,35,40)(H,36,43)(H,37,41)/t24-,25-/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=125.515 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 623.707 g/mol
logS: -5.64659
SlogP: 2.1337
Reactive groups: 1
Topological Properties
Globularity: 0.113137
Sterimol/B1: 4.61538
Sterimol/B2: 4.75295
Sterimol/B3: 7.68254
Sterimol/B4: 7.81527
Sterimol/L: 21.1147
Surface and Volume Properties
Accessible surface: 915.483
Positive charged surface: 603.482
Negative charged surface: 312.001
Volume: 587.875
Hydrophobic surface: 718.305
Hydrophilic surface: 197.178
Pharmacophoric Properties
Hydrogen bond donors: 5
Hydrogen bond acceptors: 6
Acid groups: 0
Basic groups: 0
Chiral centers: 2
Drug- and Lead-like Properties
Lipinski's drug-like rule: 0
Violations of Lipinski's rule: 2
Oprea's lead like rule: 0
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Ions/Tautomers related molecules
: no related molecules available.