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ASINEX-ZINC00930911
MMsINC code: MMs00224628
Type:
Neutral
Formula:
C
3
1
H
3
2
N
2
O
6
SMILES:
O1c2c(OCC1C(=O)N(C(C(=O)NC1CCCCC1)c1ccc(O)cc1)c1ccc(cc1)C(=O
)C)cccc2
InChI:
InChI=1/C31H32N2O6/c1-20(34)21-11-15-24(16-12-21)33(31(37)28-19-38-26-9-5-6-10-27(26)39-28)29(22-13-17-25(35)18-14-22)30(36)32-23-7-3-2-4-8-23/h5-6,9-18,23,28-29,35H,2-4,7-8,19H2,1H3,(H,32,36)/t28-,29-/m1/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=172.823 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 528.605 g/mol
logS: -6.88685
SlogP: 5.0535
Reactive groups: 0
Topological Properties
Globularity: 0.16939
Sterimol/B1: 2.15719
Sterimol/B2: 2.5404
Sterimol/B3: 7.45971
Sterimol/B4: 12.6261
Sterimol/L: 19.4334
Surface and Volume Properties
Accessible surface: 824.417
Positive charged surface: 531.066
Negative charged surface: 293.35
Volume: 501.125
Hydrophobic surface: 676.684
Hydrophilic surface: 147.733
Pharmacophoric Properties
Hydrogen bond donors: 2
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.