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LOPAC-ZINC02526560

 MMsINC code: MMs02125689
Type: Neutral
Formula: C19H32O2
SMILES:   Oc1c(cc(cc1C(C)(C)C)CC(CO)(C)C)C(C)(C)C
InChI:   InChI=1/C19H32O2/c1-17(2,3)14-9-13(11-19(7,8)12-20)10-15(16(14)21)18(4,5)6/h9-10,20-21H,11-12H2,1-8H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.463 g/mol  logS: -4.87299  SlogP: 4.54817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153078  Sterimol/B1: 2.42962  Sterimol/B2: 3.16602  Sterimol/B3: 3.89659
  Sterimol/B4: 9.76633  Sterimol/L: 12.9844 
 
 Surface and Volume Properties
  Accessible surface: 548.069  Positive charged surface: 385.904  Negative charged surface: 162.165  Volume: 327.125
  Hydrophobic surface: 362.954  Hydrophilic surface: 185.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.