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NCID-ZINC04895968

 MMsINC code: MMs02413134
Type: Neutral
Formula: C20H34O2
SMILES:   OC1CCC2C3C(CCC12C)C1(C(CC(O)CC1)C(C3)C)C
InChI:   InChI=1/C20H34O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h12-18,21-22H,4-11H2,1-3H3/t12-,13-,14-,15-,16-,17+,18-,19+,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.49 g/mol  logS: -5.16764  SlogP: 3.9969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115412  Sterimol/B1: 2.32014  Sterimol/B2: 3.33016  Sterimol/B3: 3.54686
  Sterimol/B4: 7.47969  Sterimol/L: 14.9431 
 
 Surface and Volume Properties
  Accessible surface: 510.334  Positive charged surface: 391.842  Negative charged surface: 118.492  Volume: 324.125
  Hydrophobic surface: 374.031  Hydrophilic surface: 136.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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.