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PUBCHEM-ZINC06891745

 MMsINC code: MMs03892611
Type: Neutral
Formula: C26H42O3
SMILES:   OC1CCC2(C3C(C4CCC(C(CCC(OCC)=O)C)C4(CC3)C)CCC2=C1)C
InChI:   InChI=1/C26H42O3/c1-5-29-24(28)11-6-17(2)21-9-10-22-20-8-7-18-16-19(27)12-14-25(18,3)23(20)13-15-26(21,22)4/h16-17,19-23,27H,5-15H2,1-4H3/t17-,19-,20-,21+,22+,23-,25-,26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.619 g/mol  logS: -8.57256  SlogP: 5.9057  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0653361  Sterimol/B1: 3.03187  Sterimol/B2: 3.38691  Sterimol/B3: 5.1079
  Sterimol/B4: 5.69395  Sterimol/L: 21.9248 
 
 Surface and Volume Properties
  Accessible surface: 679.003  Positive charged surface: 501.323  Negative charged surface: 177.68  Volume: 422.125
  Hydrophobic surface: 507.18  Hydrophilic surface: 171.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.