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NCID-ZINC05023947

 MMsINC code: MMs02429475
Type: Neutral
Formula: C31H54O
SMILES:   O(CCCC)C1CC2=CCC3C4CCC(C(CCCC(C)C)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C31H54O/c1-7-8-20-32-25-16-18-30(5)24(21-25)12-13-26-28-15-14-27(23(4)11-9-10-22(2)3)31(28,6)19-17-29(26)30/h12,22-23,25-29H,7-11,13-21H2,1-6H3/t23-,25-,26-,27+,28+,29+,30+,31-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=185.633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.772 g/mol  logS: -11.7263  SlogP: 9.2131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495839  Sterimol/B1: 3.29288  Sterimol/B2: 3.93314  Sterimol/B3: 5.23178
  Sterimol/B4: 6.32574  Sterimol/L: 25.0204 
 
 Surface and Volume Properties
  Accessible surface: 794.257  Positive charged surface: 610.71  Negative charged surface: 183.547  Volume: 504.375
  Hydrophobic surface: 671.919  Hydrophilic surface: 122.338
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.