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NCID-ZINC05851744

 MMsINC code: MMs02508038
Type: Neutral
Formula: C31H53O8P
SMILES:   P(OC(C)C)(OC(C)C)(=O)CCCCCCCCC\C=C/c1cc2OCCOCCOCCOCCOc2cc1
InChI:   InChI=1/C31H53O8P/c1-27(2)38-40(32,39-28(3)4)25-13-11-9-7-5-6-8-10-12-14-29-15-16-30-31(26-29)37-24-22-35-20-18-33-17-19-34-21-23-36-30/h12,14-16,26-28H,5-11,13,17-25H2,1-4H3/b14-12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 584.731 g/mol  logS: -7.67337  SlogP: 6.6145  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.065442  Sterimol/B1: 2.44736  Sterimol/B2: 4.23763  Sterimol/B3: 8.22419
  Sterimol/B4: 8.85555  Sterimol/L: 27.0844 
 
 Surface and Volume Properties
  Accessible surface: 1032.24  Positive charged surface: 819.696  Negative charged surface: 212.547  Volume: 603.75
  Hydrophobic surface: 886.441  Hydrophilic surface: 145.799
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.