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NCID-ZINC01558228

 MMsINC code: MMs02221259
Type: Neutral
Formula: C20H32O
SMILES:   OC1(CCC2C3C(C4C(CCCC4)=CC3)CCC12C)CC
InChI:   InChI=1/C20H32O/c1-3-20(21)13-11-18-17-9-8-14-6-4-5-7-15(14)16(17)10-12-19(18,20)2/h8,15-18,21H,3-7,9-13H2,1-2H3/t15-,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)=164.565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.475 g/mol  logS: -5.2886  SlogP: 5.0903  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.257946  Sterimol/B1: 2.2321  Sterimol/B2: 3.7323  Sterimol/B3: 4.83357
  Sterimol/B4: 6.44486  Sterimol/L: 13.241 
 
 Surface and Volume Properties
  Accessible surface: 490.592  Positive charged surface: 379.953  Negative charged surface: 110.639  Volume: 311.125
  Hydrophobic surface: 420.478  Hydrophilic surface: 70.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.