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NCID-ZINC05328686

 MMsINC code: MMs02451661
Type: Neutral
Formula: C27H33O3P
SMILES:   P(OCCCC)(OCCCC)(=O)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C27H33O3P/c1-3-5-22-29-31(28,30-23-6-4-2)27(24-16-10-7-11-17-24,25-18-12-8-13-19-25)26-20-14-9-15-21-26/h7-21H,3-6,22-23H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.532 g/mol  logS: -7.00348  SlogP: 7.0463  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.315227  Sterimol/B1: 2.28348  Sterimol/B2: 4.82482  Sterimol/B3: 6.7507
  Sterimol/B4: 11.5416  Sterimol/L: 13.6585 
 
 Surface and Volume Properties
  Accessible surface: 747.915  Positive charged surface: 487.003  Negative charged surface: 260.912  Volume: 445.875
  Hydrophobic surface: 685.878  Hydrophilic surface: 62.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.