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NCID-ZINC02036693

 MMsINC code: MMs02378933
Type: Neutral
Formula: C14H18O3
SMILES:   O=C1CCC2(C(=C1)C=C(CC2)C)C(OCC)=O
InChI:   InChI=1/C14H18O3/c1-3-17-13(16)14-6-4-10(2)8-11(14)9-12(15)5-7-14/h8-9H,3-7H2,1-2H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.295 g/mol  logS: -2.41845  SlogP: 2.5653  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.277204  Sterimol/B1: 2.4335  Sterimol/B2: 3.54449  Sterimol/B3: 4.64947
  Sterimol/B4: 6.34767  Sterimol/L: 12.1203 
 
 Surface and Volume Properties
  Accessible surface: 444.966  Positive charged surface: 297.181  Negative charged surface: 147.786  Volume: 234.625
  Hydrophobic surface: 359.642  Hydrophilic surface: 85.324
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.