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PUBCHEM-ZINC01459703

 MMsINC code: MMs02808460
Type: Neutral
Formula: C12H16O3
SMILES:   O(C(C(O)=O)(C)C)c1ccc(cc1)CC
InChI:   InChI=1/C12H16O3/c1-4-9-5-7-10(8-6-9)15-12(2,3)11(13)14/h5-8H,4H2,1-3H3,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.4441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.257 g/mol  logS: -3.07466  SlogP: 2.49097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0998819  Sterimol/B1: 2.7507  Sterimol/B2: 3.55733  Sterimol/B3: 4.06231
  Sterimol/B4: 4.95751  Sterimol/L: 13.1562 
 
 Surface and Volume Properties
  Accessible surface: 429.047  Positive charged surface: 272.77  Negative charged surface: 156.277  Volume: 209.5
  Hydrophobic surface: 292.17  Hydrophilic surface: 136.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02808461
PUBCHEM-ZINC01459703