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PUBCHEM-ZINC05761640

 MMsINC code: MMs03374942
Type: Ionized
Formula: C10H11O3-
SMILES:   Oc1cc(ccc1C(C)C)C(=O)[O-]
InChI:   InChI=1/C10H12O3/c1-6(2)8-4-3-7(10(12)13)5-9(8)11/h3-6,11H,1-2H3,(H,12,13)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.0032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.195 g/mol  logS: -2.44369  SlogP: 0.8791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131388  Sterimol/B1: 2.38764  Sterimol/B2: 3.61021  Sterimol/B3: 4.6658
  Sterimol/B4: 4.91023  Sterimol/L: 11.561 
 
 Surface and Volume Properties
  Accessible surface: 375.064  Positive charged surface: 208.507  Negative charged surface: 166.557  Volume: 174.875
  Hydrophobic surface: 208.27  Hydrophilic surface: 166.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03374941
PUBCHEM-ZINC05761640