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NCID-ZINC05922184

 MMsINC code: MMs02511118
Type: Neutral
Formula: C20H32O2
SMILES:   OC/1CC(CC\C(=C/CC\C(=C/C\C=C\1/C)\C)\C)C(CO)=C
InChI:   InChI=1/C20H32O2/c1-15-7-5-8-16(2)11-12-19(18(4)14-21)13-20(22)17(3)10-6-9-15/h8-10,19-22H,4-7,11-14H2,1-3H3/b15-9+,16-8+,17-10+/t19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1033.4 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.474 g/mol  logS: -3.29028  SlogP: 4.7051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.403291  Sterimol/B1: 3.00757  Sterimol/B2: 3.01325  Sterimol/B3: 6.53238
  Sterimol/B4: 7.32432  Sterimol/L: 11.9209 
 
 Surface and Volume Properties
  Accessible surface: 494.196  Positive charged surface: 364.732  Negative charged surface: 129.465  Volume: 320.625
  Hydrophobic surface: 375.773  Hydrophilic surface: 118.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.