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NCID-ZINC05179504

 MMsINC code: MMs02445924
Type: Neutral
Formula: C20H34O2
SMILES:   OC1CC2C(CCCC2(C)C)(C)C(CCC(O)(C=C)C)C1=C
InChI:   InChI=1/C20H34O2/c1-7-19(5,22)12-9-15-14(2)16(21)13-17-18(3,4)10-8-11-20(15,17)6/h7,15-17,21-22H,1-2,8-13H2,3-6H3/t15-,16-,17+,19+,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.49 g/mol  logS: -5.24684  SlogP: 4.4732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203639  Sterimol/B1: 2.39763  Sterimol/B2: 4.34995  Sterimol/B3: 4.68223
  Sterimol/B4: 6.2239  Sterimol/L: 15.0164 
 
 Surface and Volume Properties
  Accessible surface: 537.728  Positive charged surface: 367.016  Negative charged surface: 170.712  Volume: 337
  Hydrophobic surface: 357.811  Hydrophilic surface: 179.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.