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IBS-ZINC02198777

 MMsINC code: MMs01799789
Type: Ionized
Formula: C29H23N2O5-
SMILES:   O(C)c1ccc(cc1NC(=O)C(c1ccccc1)c1ccccc1)C(=O)Nc1ccccc1C(=O)[O
-]
InChI:   InChI=1/C29H24N2O5/c1-36-25-17-16-21(27(32)30-23-15-9-8-14-22(23)29(34)35)18-24(25)31-28(33)26(19-10-4-2-5-11-19)20-12-6-3-7-13-20/h2-18,26H,1H3,(H,30,32)(H,31,33)(H,34,35)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.512 g/mol  logS: -7.30902  SlogP: 4.0816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108089  Sterimol/B1: 2.0415  Sterimol/B2: 2.96545  Sterimol/B3: 7.49866
  Sterimol/B4: 11.0577  Sterimol/L: 18.8169 
 
 Surface and Volume Properties
  Accessible surface: 793.89  Positive charged surface: 445.921  Negative charged surface: 347.969  Volume: 456.875
  Hydrophobic surface: 661.918  Hydrophilic surface: 131.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01799788
IBS-ZINC02198777