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PUBCHEM-ZINC02146947

 MMsINC code: MMs02876738
Type: Neutral
Formula: C11H14O4
SMILES:   O(C)c1cc(ccc1OC)CC(OC)=O
InChI:   InChI=1/C11H14O4/c1-13-9-5-4-8(6-10(9)14-2)7-11(12)15-3/h4-6H,7H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.229 g/mol  logS: -1.92884  SlogP: 1.41927  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0896866  Sterimol/B1: 2.31461  Sterimol/B2: 2.48118  Sterimol/B3: 4.03269
  Sterimol/B4: 7.20049  Sterimol/L: 14.1154 
 
 Surface and Volume Properties
  Accessible surface: 442.841  Positive charged surface: 362.046  Negative charged surface: 80.7956  Volume: 204.5
  Hydrophobic surface: 386.871  Hydrophilic surface: 55.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.