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NCID-ZINC01702459

 MMsINC code: MMs02331801
Type: Neutral
Formula: C15H20O
SMILES:   O(C\C=C\C)c1c(cc(cc1\C=C\C)C)C
InChI:   InChI=1/C15H20O/c1-5-7-9-16-15-13(4)10-12(3)11-14(15)8-6-2/h5-8,10-11H,9H2,1-4H3/b7-5+,8-6+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.7627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.324 g/mol  logS: -4.00992  SlogP: 4.29144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.041132  Sterimol/B1: 2.70382  Sterimol/B2: 3.17311  Sterimol/B3: 5.3785
  Sterimol/B4: 6.34705  Sterimol/L: 14.2977 
 
 Surface and Volume Properties
  Accessible surface: 501.911  Positive charged surface: 320.482  Negative charged surface: 181.43  Volume: 249.875
  Hydrophobic surface: 450.075  Hydrophilic surface: 51.836
 
 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.