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AURORAFEINCHEMIE-ZINC03849698

 MMsINC code: MMs00457069
Type: Neutral
Formula: C21H30O3
SMILES:   O=C1CCC2C3C(CCC12C)C1(C(CC(CC1)C(=O)C)CC3=O)C
InChI:   InChI=1/C21H30O3/c1-12(22)13-6-8-20(2)14(10-13)11-17(23)19-15-4-5-18(24)21(15,3)9-7-16(19)20/h13-16,19H,4-11H2,1-3H3/t13-,14-,15-,16-,19+,20+,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.468 g/mol  logS: -3.39387  SlogP: 3.9824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18384  Sterimol/B1: 2.50749  Sterimol/B2: 2.91655  Sterimol/B3: 5.24918
  Sterimol/B4: 6.0851  Sterimol/L: 14.012 
 
 Surface and Volume Properties
  Accessible surface: 515.54  Positive charged surface: 357.09  Negative charged surface: 158.451  Volume: 329
  Hydrophobic surface: 423.772  Hydrophilic surface: 91.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.