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PUBCHEM-ZINC01841222

 MMsINC code: MMs02821662
Type: Ionized
Formula: C10H11O2-
SMILES:   O=C([O-])c1cc(cc(C)c1C)C
InChI:   InChI=1/C10H12O2/c1-6-4-7(2)8(3)9(5-6)10(11)12/h4-5H,1-3H3,(H,11,12)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.7629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.196 g/mol  logS: -3.03649  SlogP: 0.97536  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0536123  Sterimol/B1: 2.51933  Sterimol/B2: 2.56104  Sterimol/B3: 4.54145
  Sterimol/B4: 5.62858  Sterimol/L: 9.7582 
 
 Surface and Volume Properties
  Accessible surface: 357.114  Positive charged surface: 191.592  Negative charged surface: 165.522  Volume: 167.875
  Hydrophobic surface: 278.462  Hydrophilic surface: 78.652
 
 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:


MMs02821661
PUBCHEM-ZINC01841222