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PUBCHEM-ZINC05230433

 MMsINC code: MMs03226117
Type: Neutral
Formula: C31H52O
SMILES:   O=C1C(C2=CCC3C4CCC(C(CCCC(C)C)C)C4(CCC3C2(CC1(C)C)C)C)(C)C
InChI:   InChI=1/C31H52O/c1-20(2)11-10-12-21(3)23-14-15-24-22-13-16-26-29(6,7)27(32)28(4,5)19-31(26,9)25(22)17-18-30(23,24)8/h16,20-25H,10-15,17-19H2,1-9H3/t21-,22-,23-,24+,25-,30-,31-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=191.737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.756 g/mol  logS: -11.3581  SlogP: 8.8691  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0693927  Sterimol/B1: 2.78624  Sterimol/B2: 3.48729  Sterimol/B3: 5.71789
  Sterimol/B4: 5.90696  Sterimol/L: 20.6714 
 
 Surface and Volume Properties
  Accessible surface: 730.117  Positive charged surface: 531.376  Negative charged surface: 198.741  Volume: 493
  Hydrophobic surface: 561.577  Hydrophilic surface: 168.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.