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FDA-ZINC03830802

 MMsINC code: MMs01726721
Type: Neutral
Formula: C20H32O
SMILES:   OC1(CCC2C3C(C4C(CC3)=CCCC4)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/h6,15-18,21H,3-5,7-13H2,1-2H3/t15-,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)=104.353 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: 0.159413  Sterimol/B1: 2.17572  Sterimol/B2: 3.19428  Sterimol/B3: 5.39716
  Sterimol/B4: 6.18622  Sterimol/L: 14.7295 
 
 Surface and Volume Properties
  Accessible surface: 500.809  Positive charged surface: 385.915  Negative charged surface: 114.894  Volume: 314.25
  Hydrophobic surface: 431.309  Hydrophilic surface: 69.5
 
 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.