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NCID-ZINC05608635

 MMsINC code: MMs02480356
Type: Neutral
Formula: C20H32O2
SMILES:   OC1CCC2C3C(C4C(CC(=O)CC4C)(CC3)C)CCC12C
InChI:   InChI=1/C20H32O2/c1-12-10-13(21)11-19(2)8-6-14-15(18(12)19)7-9-20(3)16(14)4-5-17(20)22/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)=124.725 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: 0.179165  Sterimol/B1: 2.12541  Sterimol/B2: 2.43999  Sterimol/B3: 5.32176
  Sterimol/B4: 6.23408  Sterimol/L: 13.7645 
 
 Surface and Volume Properties
  Accessible surface: 498.572  Positive charged surface: 359.949  Negative charged surface: 138.622  Volume: 320.375
  Hydrophobic surface: 373.135  Hydrophilic surface: 125.437
 
 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.