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PUBCHEM-ZINC02020806

 MMsINC code: MMs02856125
Type: Neutral
Formula: C15H20O3
SMILES:   Oc1c(cc(cc1CC=C)C(OCC)=O)CCC
InChI:   InChI=1/C15H20O3/c1-4-7-11-9-13(15(17)18-6-3)10-12(8-5-2)14(11)16/h4,9-10,16H,1,5-8H2,2-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.9983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.322 g/mol  logS: -4.08094  SlogP: 3.24984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542814  Sterimol/B1: 2.65315  Sterimol/B2: 2.6704  Sterimol/B3: 3.12738
  Sterimol/B4: 8.53584  Sterimol/L: 15.0283 
 
 Surface and Volume Properties
  Accessible surface: 529.085  Positive charged surface: 358.973  Negative charged surface: 170.112  Volume: 263
  Hydrophobic surface: 367.924  Hydrophilic surface: 161.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.