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ASINEX-ZINC04384210

 MMsINC code: MMs00328783
Type: Ionized
Formula: C11H8NO3-
SMILES:   O=C([O-])c1[nH]c2c(cc(cc2)C)c1C=O
InChI:   InChI=1/C11H9NO3/c1-6-2-3-9-7(4-6)8(5-13)10(12-9)11(14)15/h2-5,12H,1H3,(H,14,15)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.2864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.189 g/mol  logS: -2.53758  SlogP: 0.65232  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0187507  Sterimol/B1: 2.43783  Sterimol/B2: 2.58646  Sterimol/B3: 3.67829
  Sterimol/B4: 5.22077  Sterimol/L: 12.0392 
 
 Surface and Volume Properties
  Accessible surface: 390.41  Positive charged surface: 189.582  Negative charged surface: 194.921  Volume: 183
  Hydrophobic surface: 225.269  Hydrophilic surface: 165.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs00328782
ASINEX-ZINC04384210