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PUBCHEM-ZINC02032090

 MMsINC code: MMs02859143
Type: Ionized
Formula: C20H16NO3-
SMILES:   Oc1ccc2c(cccc2)c1\C=N\C(Cc1ccccc1)C(=O)[O-]
InChI:   InChI=1/C20H17NO3/c22-19-11-10-15-8-4-5-9-16(15)17(19)13-21-18(20(23)24)12-14-6-2-1-3-7-14/h1-11,13,18,22H,12H2,(H,23,24)/p-1/b21-13+/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.5817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.352 g/mol  logS: -5.08735  SlogP: 2.32547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17165  Sterimol/B1: 2.75149  Sterimol/B2: 2.83229  Sterimol/B3: 5.96952
  Sterimol/B4: 7.61981  Sterimol/L: 14.3788 
 
 Surface and Volume Properties
  Accessible surface: 558.987  Positive charged surface: 286.743  Negative charged surface: 260.704  Volume: 308.5
  Hydrophobic surface: 452.306  Hydrophilic surface: 106.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02859142
PUBCHEM-ZINC02032090