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PUBCHEM-ZINC05018967

 MMsINC code: MMs03189945
Type: Ionized
Formula: C10H11O3-
SMILES:   OC(C(=O)[O-])c1cc(cc(c1)C)C
InChI:   InChI=1/C10H12O3/c1-6-3-7(2)5-8(4-6)9(11)10(12)13/h3-5,9,11H,1-2H3,(H,12,13)/p-1/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.2699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.195 g/mol  logS: -2.36003  SlogP: 0.18224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0871668  Sterimol/B1: 2.15594  Sterimol/B2: 2.97719  Sterimol/B3: 3.13348
  Sterimol/B4: 7.30018  Sterimol/L: 10.5229 
 
 Surface and Volume Properties
  Accessible surface: 376.024  Positive charged surface: 206.401  Negative charged surface: 169.624  Volume: 173.125
  Hydrophobic surface: 256.905  Hydrophilic surface: 119.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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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MMs03189944
PUBCHEM-ZINC05018967