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PUBCHEM-ZINC04654776

 MMsINC code: MMs03147370
Type: Ionized
Formula: C12H13O3-
SMILES:   Oc1ccc(cc1CC=C(C)C)C(=O)[O-]
InChI:   InChI=1/C12H14O3/c1-8(2)3-4-9-7-10(12(14)15)5-6-11(9)13/h3,5-7,13H,4H2,1-2H3,(H,14,15)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.0765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.233 g/mol  logS: -3.07174  SlogP: 1.26437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106792  Sterimol/B1: 2.47136  Sterimol/B2: 3.82314  Sterimol/B3: 4.33962
  Sterimol/B4: 4.79084  Sterimol/L: 13.2269 
 
 Surface and Volume Properties
  Accessible surface: 417.975  Positive charged surface: 226.195  Negative charged surface: 191.78  Volume: 205.875
  Hydrophobic surface: 295.044  Hydrophilic surface: 122.931
 
 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:


MMs03147369
PUBCHEM-ZINC04654776