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NCID-ZINC01855732

 MMsINC code: MMs02371948
Type: Neutral
Formula: C13H14O2
SMILES:   O(C(=O)\C=C\c1cc2CCCc2cc1)C
InChI:   InChI=1/C13H14O2/c1-15-13(14)8-6-10-5-7-11-3-2-4-12(11)9-10/h5-9H,2-4H2,1H3/b8-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.3001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.253 g/mol  logS: -3.63345  SlogP: 2.36144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0162109  Sterimol/B1: 2.65724  Sterimol/B2: 2.83757  Sterimol/B3: 3.76033
  Sterimol/B4: 4.13149  Sterimol/L: 15.5157 
 
 Surface and Volume Properties
  Accessible surface: 441.291  Positive charged surface: 295.025  Negative charged surface: 146.267  Volume: 207.875
  Hydrophobic surface: 394.094  Hydrophilic surface: 47.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.