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AURORAFEINCHEMIE-ZINC03881975

 MMsINC code: MMs00457633
Type: Neutral
Formula: C20H32O2
SMILES:   OC1CCC2C3C(CCC12C)C1(C(CC(=O)CC1C)CC3)C
InChI:   InChI=1/C20H32O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h12-13,15-18,22H,4-11H2,1-3H3/t12-,13-,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)=112.333 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: 0.214444  Sterimol/B1: 2.00941  Sterimol/B2: 2.92705  Sterimol/B3: 5.87973
  Sterimol/B4: 5.89243  Sterimol/L: 14.4921 
 
 Surface and Volume Properties
  Accessible surface: 495.926  Positive charged surface: 356.289  Negative charged surface: 139.636  Volume: 317.125
  Hydrophobic surface: 369.573  Hydrophilic surface: 126.353
 
 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.