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NCID-ZINC04921384

 MMsINC code: MMs02416409
Type: Neutral
Formula: C21H34O2
SMILES:   OC1(CCC2C3C(CCC12C)C1(CC(=C)C(O)CC1CC3)C)C
InChI:   InChI=1/C21H34O2/c1-13-12-19(2)14(11-18(13)22)5-6-15-16(19)7-9-20(3)17(15)8-10-21(20,4)23/h14-18,22-23H,1,5-12H2,2-4H3/t14-,15+,16-,17-,18+,19-,20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.501 g/mol  logS: -4.96383  SlogP: 4.3071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117169  Sterimol/B1: 1.969  Sterimol/B2: 3.92565  Sterimol/B3: 5.35415
  Sterimol/B4: 5.37076  Sterimol/L: 14.8387 
 
 Surface and Volume Properties
  Accessible surface: 524.798  Positive charged surface: 382.508  Negative charged surface: 142.29  Volume: 335.125
  Hydrophobic surface: 376.118  Hydrophilic surface: 148.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.