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PUBCHEM-ZINC06232852

 MMsINC code: MMs03626437
Type: Ionized
Formula: C15H15O3-
SMILES:   o1c(cc(C(=O)[O-])c1C)-c1ccc(cc1)C(C)C
InChI:   InChI=1/C15H16O3/c1-9(2)11-4-6-12(7-5-11)14-8-13(15(16)17)10(3)18-14/h4-9H,1-3H3,(H,16,17)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.0005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.282 g/mol  logS: -5.42631  SlogP: 2.74192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0428617  Sterimol/B1: 2.45989  Sterimol/B2: 3.64815  Sterimol/B3: 3.64874
  Sterimol/B4: 6.34668  Sterimol/L: 15.2797 
 
 Surface and Volume Properties
  Accessible surface: 489.248  Positive charged surface: 277.594  Negative charged surface: 211.654  Volume: 244.125
  Hydrophobic surface: 361.151  Hydrophilic surface: 128.097
 
 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:


MMs03626436
PUBCHEM-ZINC06232852