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PUBCHEM-ZINC06002461

 MMsINC code: MMs03484528
Type: Neutral
Formula: C11H14O3
SMILES:   OC(CC(O)=O)(CC)c1ccccc1
InChI:   InChI=1/C11H14O3/c1-2-11(14,8-10(12)13)9-6-4-3-5-7-9/h3-7,14H,2,8H2,1H3,(H,12,13)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.0115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.23 g/mol  logS: -1.56264  SlogP: 2.0704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212635  Sterimol/B1: 2.50801  Sterimol/B2: 2.60277  Sterimol/B3: 4.21081
  Sterimol/B4: 5.88968  Sterimol/L: 12.1185 
 
 Surface and Volume Properties
  Accessible surface: 388.22  Positive charged surface: 234.799  Negative charged surface: 153.421  Volume: 191.5
  Hydrophobic surface: 257.18  Hydrophilic surface: 131.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03484529
PUBCHEM-ZINC06002461