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CHEMBRIDGE-ZINC04956493

 MMsINC code: MMs00815344
Type: Neutral
Formula: C21H30O
SMILES:   O1CC(CC(/C(=C/CC=C(C)C)/C)C1c1ccccc1)(C)C
InChI:   InChI=1/C21H30O/c1-16(2)10-9-11-17(3)19-14-21(4,5)15-22-20(19)18-12-7-6-8-13-18/h6-8,10-13,19-20H,9,14-15H2,1-5H3/b17-11+/t19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.47 g/mol  logS: -5.34245  SlogP: 6.1885  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168597  Sterimol/B1: 2.85931  Sterimol/B2: 4.65963  Sterimol/B3: 5.41253
  Sterimol/B4: 7.4827  Sterimol/L: 13.2086 
 
 Surface and Volume Properties
  Accessible surface: 564.064  Positive charged surface: 390.49  Negative charged surface: 173.574  Volume: 330.75
  Hydrophobic surface: 517.755  Hydrophilic surface: 46.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.