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PUBCHEM-ZINC05761170

 MMsINC code: MMs03374409
Type: Ionized
Formula: C11H13O3-
SMILES:   Oc1ccc(cc1)C(C(C)C)C(=O)[O-]
InChI:   InChI=1/C11H14O3/c1-7(2)10(11(13)14)8-3-5-9(12)6-4-8/h3-7,10,12H,1-2H3,(H,13,14)/p-1/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.7262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.222 g/mol  logS: -2.54646  SlogP: 0.8817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206084  Sterimol/B1: 2.05384  Sterimol/B2: 3.21707  Sterimol/B3: 4.15454
  Sterimol/B4: 6.27929  Sterimol/L: 11.8476 
 
 Surface and Volume Properties
  Accessible surface: 390.66  Positive charged surface: 219.778  Negative charged surface: 170.882  Volume: 191.625
  Hydrophobic surface: 237.037  Hydrophilic surface: 153.623
 
 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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Parent related molecule:


MMs03374408
PUBCHEM-ZINC05761170