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NCID-ZINC04217683

 MMsINC code: MMs02383319
Type: Neutral
Formula: C20H30O2
SMILES:   OC1CCC2C3C(CCC12C)C1(C(CC3)=C(C)C(=O)CC1)C
InChI:   InChI=1/C20H30O2/c1-12-14-5-4-13-15-6-7-18(22)20(15,3)10-8-16(13)19(14,2)11-9-17(12)21/h13,15-16,18,22H,4-11H2,1-3H3/t13-,15-,16-,18-,19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.458 g/mol  logS: -4.48102  SlogP: 4.2693  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.124668  Sterimol/B1: 2.2083  Sterimol/B2: 3.30414  Sterimol/B3: 3.83291
  Sterimol/B4: 6.3457  Sterimol/L: 14.349 
 
 Surface and Volume Properties
  Accessible surface: 502.907  Positive charged surface: 362.078  Negative charged surface: 140.829  Volume: 312.625
  Hydrophobic surface: 395.543  Hydrophilic surface: 107.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.