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PUBCHEM-ZINC05819670

 MMsINC code: MMs03398773
Type: Neutral
Formula: C9H11O-
SMILES:   O=C(CCC)c1ccc[cH-]1
InChI:   InChI=1/C9H11O/c1-2-5-9(10)8-6-3-4-7-8/h3-4,6-7H,2,5H2,1H3/q-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.9463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 135.186 g/mol  logS: -2.13989  SlogP: 2.3883  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0300415  Sterimol/B1: 2.37587  Sterimol/B2: 2.37753  Sterimol/B3: 3.0287
  Sterimol/B4: 4.13619  Sterimol/L: 12.1554 
 
 Surface and Volume Properties
  Accessible surface: 343.214  Positive charged surface: 202.34  Negative charged surface: 140.874  Volume: 151.5
  Hydrophobic surface: 287.696  Hydrophilic surface: 55.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 1  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: no related molecules available.