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NCID-ZINC05601441

 MMsINC code: MMs02479381
Type: Neutral
Formula: C21H30O
SMILES:   OC(\C=C(/CC\C=C(/CCC=C(C)C)\C)\C)c1ccccc1
InChI:   InChI=1/C21H30O/c1-17(2)10-8-11-18(3)12-9-13-19(4)16-21(22)20-14-6-5-7-15-20/h5-7,10,12,14-16,21-22H,8-9,11,13H2,1-4H3/b18-12+,19-16+/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.4766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.47 g/mol  logS: -6.02065  SlogP: 6.2347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102628  Sterimol/B1: 2.55388  Sterimol/B2: 4.37558  Sterimol/B3: 5.40743
  Sterimol/B4: 6.02724  Sterimol/L: 17.3889 
 
 Surface and Volume Properties
  Accessible surface: 646.991  Positive charged surface: 410.334  Negative charged surface: 236.657  Volume: 346.375
  Hydrophobic surface: 573.395  Hydrophilic surface: 73.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.