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AURORAFEINCHEMIE-ZINC03843676

 MMsINC code: MMs00456741
Type: Neutral
Formula: C20H34O
SMILES:   OC1CC2(CCC3C(CCC4(C3CCC4)C)C2(CC1)C)C
InChI:   InChI=1/C20H34O/c1-18-9-4-5-16(18)15-7-11-19(2)13-14(21)6-12-20(19,3)17(15)8-10-18/h14-17,21H,4-13H2,1-3H3/t14-,15+,16+,17-,18+,19+,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.491 g/mol  logS: -7.7661  SlogP: 5.1702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184619  Sterimol/B1: 2.7195  Sterimol/B2: 2.85137  Sterimol/B3: 4.91574
  Sterimol/B4: 5.88385  Sterimol/L: 13.6815 
 
 Surface and Volume Properties
  Accessible surface: 490.03  Positive charged surface: 378.026  Negative charged surface: 112.004  Volume: 316
  Hydrophobic surface: 410.556  Hydrophilic surface: 79.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.