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PUBCHEM-ZINC05243747

 MMsINC code: MMs03227220
Type: Neutral
Formula: C31H52O
SMILES:   O=C1CCC2(C(=CCC3C4CCC(C(CCCC(C)C)C)C4(CCC23)C)C1(CC)CC)C
InChI:   InChI=1/C31H52O/c1-8-31(9-2)27-16-13-23-25-15-14-24(22(5)12-10-11-21(3)4)29(25,6)19-17-26(23)30(27,7)20-18-28(31)32/h16,21-26H,8-15,17-20H2,1-7H3/t22-,23-,24+,25+,26-,29-,30+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=211.827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.756 g/mol  logS: -11.985  SlogP: 9.0132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0686391  Sterimol/B1: 2.95547  Sterimol/B2: 3.57808  Sterimol/B3: 5.18071
  Sterimol/B4: 6.30627  Sterimol/L: 20.8325 
 
 Surface and Volume Properties
  Accessible surface: 720.245  Positive charged surface: 518.758  Negative charged surface: 201.487  Volume: 491.25
  Hydrophobic surface: 573.068  Hydrophilic surface: 147.177
 
 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.