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NCID-ZINC04783184

 MMsINC code: MMs02405653
Type: Neutral
Formula: C20H32O2
SMILES:   OC1CCC2C3C(CCC12C)C1(C(CC(=O)CC1)C(C3)C)C
InChI:   InChI=1/C20H32O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h12,14-18,22H,4-11H2,1-3H3/t12-,14+,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)=110.357 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: 0.147026  Sterimol/B1: 2.51036  Sterimol/B2: 2.52646  Sterimol/B3: 4.38279
  Sterimol/B4: 6.90438  Sterimol/L: 14.5212 
 
 Surface and Volume Properties
  Accessible surface: 500.602  Positive charged surface: 369.4  Negative charged surface: 131.203  Volume: 316.75
  Hydrophobic surface: 373.764  Hydrophilic surface: 126.838
 
 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.