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NCID-ZINC01719023

 MMsINC code: MMs02344231
Type: Neutral
Formula: C11H22NO3P
SMILES:   P(OCC)(OCC)(=O)CCCCCCC#N
InChI:   InChI=1/C11H22NO3P/c1-3-14-16(13,15-4-2)11-9-7-5-6-8-10-12/h3-9,11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.61553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.275 g/mol  logS: -1.64562  SlogP: 2.65638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397148  Sterimol/B1: 2.10234  Sterimol/B2: 2.56353  Sterimol/B3: 4.12675
  Sterimol/B4: 7.98369  Sterimol/L: 17.8503 
 
 Surface and Volume Properties
  Accessible surface: 547.279  Positive charged surface: 398.353  Negative charged surface: 148.927  Volume: 254.25
  Hydrophobic surface: 383.382  Hydrophilic surface: 163.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.