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PUBCHEM-ZINC01458824

 MMsINC code: MMs02808192
Type: Neutral
Formula: C26H44O4
SMILES:   O(C)C1CC2C(C3CCC(C(CCC(OC)=O)C)C13C)CCC1CC(O)CCC12C
InChI:   InChI=1/C26H44O4/c1-16(6-11-24(28)30-5)20-9-10-21-19-8-7-17-14-18(27)12-13-25(17,2)22(19)15-23(29-4)26(20,21)3/h16-23,27H,6-15H2,1-5H3/t16-,17+,18-,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)=183.471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.634 g/mol  logS: -6.39446  SlogP: 5.2204  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0825882  Sterimol/B1: 2.08192  Sterimol/B2: 3.62015  Sterimol/B3: 4.25494
  Sterimol/B4: 7.92725  Sterimol/L: 20.7853 
 
 Surface and Volume Properties
  Accessible surface: 677.125  Positive charged surface: 533.132  Negative charged surface: 143.992  Volume: 432.875
  Hydrophobic surface: 537.207  Hydrophilic surface: 139.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 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.