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NANOSIN-ZINC02023926
MMsINC code: MMs02201371
Type:
Neutral
Formula:
C
3
0
H
2
6
N
4
O
6
SMILES:
OC(=O)C(NC(=O)c1cc(ccc1)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(O)=O)C
c1c2c([nH]c1)cccc2
InChI:
InChI=1/C30H26N4O6/c35-27(33-25(29(37)38)13-19-15-31-23-10-3-1-8-21(19)23)17-6-5-7-18(12-17)28(36)34-26(30(39)40)14-20-16-32-24-11-4-2-9-22(20)24/h1-12,15-16,25-26,31-32H,13-14H2,(H,33,35)(H,34,36)(H,37,38)(H,39,40)/t25-,26-/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=118.713 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 538.56 g/mol
logS: -5.90736
SlogP: 3.50054
Reactive groups: 0
Topological Properties
Globularity: 0.129649
Sterimol/B1: 2.27356
Sterimol/B2: 4.60962
Sterimol/B3: 6.95538
Sterimol/B4: 7.50978
Sterimol/L: 17.9379
Surface and Volume Properties
Accessible surface: 804.136
Positive charged surface: 444.952
Negative charged surface: 353.773
Volume: 494.875
Hydrophobic surface: 479.628
Hydrophilic surface: 324.508
Pharmacophoric Properties
Hydrogen bond donors: 8
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
MMs02201372
NANOSIN-ZINC02023926