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CHEMBRIDGE-ZINC04826797

 MMsINC code: MMs00794154
Type: Neutral
Formula: C20H16N2O7
SMILES:   O=C1N(CCC)C(=O)c2c1cc(cc2)C(=O)Nc1cc(cc(c1)C(O)=O)C(O)=O
InChI:   InChI=1/C20H16N2O7/c1-2-5-22-17(24)14-4-3-10(9-15(14)18(22)25)16(23)21-13-7-11(19(26)27)6-12(8-13)20(28)29/h3-4,6-9H,2,5H2,1H3,(H,21,23)(H,26,27)(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.4079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.355 g/mol  logS: -4.3725  SlogP: 2.3413  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0218077  Sterimol/B1: 2.42849  Sterimol/B2: 4.12112  Sterimol/B3: 4.96967
  Sterimol/B4: 5.20968  Sterimol/L: 20.3755 
 
 Surface and Volume Properties
  Accessible surface: 645.838  Positive charged surface: 365.876  Negative charged surface: 279.962  Volume: 341.75
  Hydrophobic surface: 314.594  Hydrophilic surface: 331.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00794155
CHEMBRIDGE-ZINC04826797