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PUBCHEM-ZINC05599062

 MMsINC code: MMs03319042
Type: Neutral
Formula: C31H52O
SMILES:   OC1CC2CC=C3C4CCC(C(CCC(C(C(C)C)=C)CC)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C31H52O/c1-8-23(22(5)20(2)3)10-9-21(4)27-13-14-28-26-12-11-24-19-25(32)15-17-30(24,6)29(26)16-18-31(27,28)7/h12,20-21,23-25,27-29,32H,5,8-11,13-19H2,1-4,6-7H3/t21-,23+,24+,25+,27-,28+,29+,30+,31-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=210.086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.756 g/mol  logS: -11.547  SlogP: 8.581  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.068274  Sterimol/B1: 3.1355  Sterimol/B2: 3.33246  Sterimol/B3: 5.7239
  Sterimol/B4: 5.86579  Sterimol/L: 21.0726 
 
 Surface and Volume Properties
  Accessible surface: 732.394  Positive charged surface: 537.308  Negative charged surface: 195.085  Volume: 490.75
  Hydrophobic surface: 557.558  Hydrophilic surface: 174.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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.