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NCID-ZINC01676338

MMsINC code: MMs02311554

Type: Neutral
Formula: C13H16O2
SMILES:   O(C(=O)C(CC)c1ccccc1)CC=C
InChI:   InChI=1/C13H16O2/c1-3-10-15-13(14)12(4-2)11-8-6-5-7-9-11/h3,5-9,12H,1,4,10H2,2H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=46.8563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.269 g/mol  logS: -3.0413  SlogP: 2.9094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111319  Sterimol/B1: 2.20714  Sterimol/B2: 3.03645  Sterimol/B3: 4.05527
  Sterimol/B4: 5.78597  Sterimol/L: 14.4758 
 
 Surface and Volume Properties
  Accessible surface: 448.269  Positive charged surface: 278.053  Negative charged surface: 170.216  Volume: 218.625
  Hydrophobic surface: 345.972  Hydrophilic surface: 102.297
 
 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.