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AURORAFEINCHEMIE-ZINC03844052

 MMsINC code: MMs00456883
Type: Neutral
Formula: C20H32O2
SMILES:   OC1CCC2C3C(CCC12C)C1(C(CC3C)CC(=O)CC1)C
InChI:   InChI=1/C20H32O2/c1-12-10-13-11-14(21)6-8-19(13,2)16-7-9-20(3)15(18(12)16)4-5-17(20)22/h12-13,15-18,22H,4-11H2,1-3H3/t12-,13-,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)=117.059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.474 g/mol  logS: -5.06183  SlogP: 4.2051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.302878  Sterimol/B1: 2.47206  Sterimol/B2: 3.15446  Sterimol/B3: 5.32311
  Sterimol/B4: 6.97051  Sterimol/L: 12.7482 
 
 Surface and Volume Properties
  Accessible surface: 488.091  Positive charged surface: 355.458  Negative charged surface: 132.633  Volume: 315.75
  Hydrophobic surface: 369.075  Hydrophilic surface: 119.016
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.