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PUBCHEM-ZINC01753229

 MMsINC code: MMs02820036
Type: Ionized
Formula: C12H10NO2-
SMILES:   O=C([O-])c1n(ccc1)-c1ccccc1C
InChI:   InChI=1/C12H11NO2/c1-9-5-2-3-6-10(9)13-8-4-7-11(13)12(14)15/h2-8H,1H3,(H,14,15)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.8685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.217 g/mol  logS: -2.08921  SlogP: 1.14922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129532  Sterimol/B1: 2.22693  Sterimol/B2: 2.25011  Sterimol/B3: 4.85101
  Sterimol/B4: 5.99644  Sterimol/L: 11.4281 
 
 Surface and Volume Properties
  Accessible surface: 390.639  Positive charged surface: 183.695  Negative charged surface: 206.945  Volume: 195
  Hydrophobic surface: 300.606  Hydrophilic surface: 90.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs02820035
PUBCHEM-ZINC01753229