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NCID-ZINC01697364

MMsINC code: MMs02327953

Type: Neutral
Formula: C14H18O2
SMILES:   O(C(CCC)C)C(=O)\C=C\c1ccccc1
InChI:   InChI=1/C14H18O2/c1-3-7-12(2)16-14(15)11-10-13-8-5-4-6-9-13/h4-6,8-12H,3,7H2,1-2H3/b11-10+/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=37.5029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.296 g/mol  logS: -3.64384  SlogP: 3.4316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593115  Sterimol/B1: 2.31053  Sterimol/B2: 2.70463  Sterimol/B3: 4.0062
  Sterimol/B4: 6.62314  Sterimol/L: 15.5309 
 
 Surface and Volume Properties
  Accessible surface: 495.644  Positive charged surface: 299.502  Negative charged surface: 196.143  Volume: 236.875
  Hydrophobic surface: 419.921  Hydrophilic surface: 75.723
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.