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PUBCHEM-ZINC05220764

 MMsINC code: MMs03224919
Type: Neutral
Formula: C31H52O2
SMILES:   O(C(=O)C1CC2=CCC3C4CCC(C(CCCC(C)C)C)C4(CCC3C2(CC1)C)C)CCC
InChI:   InChI=1/C31H52O2/c1-7-19-33-29(32)23-15-17-30(5)24(20-23)11-12-25-27-14-13-26(22(4)10-8-9-21(2)3)31(27,6)18-16-28(25)30/h11,21-23,25-28H,7-10,12-20H2,1-6H3/t22-,23+,25-,26+,27+,28+,30+,31-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=184.477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.755 g/mol  logS: -11.5466  SlogP: 8.5972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575089  Sterimol/B1: 2.81571  Sterimol/B2: 3.30523  Sterimol/B3: 5.43049
  Sterimol/B4: 8.23942  Sterimol/L: 23.4212 
 
 Surface and Volume Properties
  Accessible surface: 787.921  Positive charged surface: 588.697  Negative charged surface: 199.224  Volume: 503.125
  Hydrophobic surface: 644.468  Hydrophilic surface: 143.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.