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PUBCHEM-ZINC02556744

 MMsINC code: MMs02900520
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.7274 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: 0.206012  Sterimol/B1: 3.39583  Sterimol/B2: 3.80243  Sterimol/B3: 3.97368
  Sterimol/B4: 4.5273  Sterimol/L: 11.8476 
 
 Surface and Volume Properties
  Accessible surface: 392.358  Positive charged surface: 221.09  Negative charged surface: 171.269  Volume: 191.625
  Hydrophobic surface: 237.681  Hydrophilic surface: 154.677
 
 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:


MMs02900519
PUBCHEM-ZINC02556744