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PUBCHEM-ZINC05633342

 MMsINC code: MMs03330468
Type: Neutral
Formula: C11H14O3
SMILES:   O(C(C)C)c1cc(ccc1)C(OC)=O
InChI:   InChI=1/C11H14O3/c1-8(2)14-10-6-4-5-9(7-10)11(12)13-3/h4-8H,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.7774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.23 g/mol  logS: -2.47141  SlogP: 2.2604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441827  Sterimol/B1: 2.26972  Sterimol/B2: 3.97154  Sterimol/B3: 4.09945
  Sterimol/B4: 4.12266  Sterimol/L: 14.2568 
 
 Surface and Volume Properties
  Accessible surface: 423.856  Positive charged surface: 291.667  Negative charged surface: 132.189  Volume: 197
  Hydrophobic surface: 335.716  Hydrophilic surface: 88.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.