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PUBCHEM-ZINC06861952

 MMsINC code: MMs03880816
Type: Ionized
Formula: C12H9O2-
SMILES:   O=C([O-])c1cc(ccc1)C=1CC=CC=1
InChI:   InChI=1/C12H10O2/c13-12(14)11-7-3-6-10(8-11)9-4-1-2-5-9/h1-4,6-8H,5H2,(H,13,14)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.5965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.202 g/mol  logS: -2.95373  SlogP: 1.3934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00939338  Sterimol/B1: 2.37933  Sterimol/B2: 2.38426  Sterimol/B3: 2.52633
  Sterimol/B4: 6.46364  Sterimol/L: 12.6987 
 
 Surface and Volume Properties
  Accessible surface: 379.736  Positive charged surface: 184.259  Negative charged surface: 195.478  Volume: 183.875
  Hydrophobic surface: 270.015  Hydrophilic surface: 109.721
 
 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:


MMs03880815
PUBCHEM-ZINC06861952