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NCID-ZINC01591853

 MMsINC code: MMs02246390
Type: Neutral
Formula: C11H22NO3P
SMILES:   P(OCCCC)(OCCCC)(=O)CCC#N
InChI:   InChI=1/C11H22NO3P/c1-3-5-9-14-16(13,11-7-8-12)15-10-6-4-2/h3-7,9-11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-2.68368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.275 g/mol  logS: -1.95907  SlogP: 2.65638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11312  Sterimol/B1: 2.53056  Sterimol/B2: 2.7299  Sterimol/B3: 4.93779
  Sterimol/B4: 10.6384  Sterimol/L: 13.8251 
 
 Surface and Volume Properties
  Accessible surface: 544.056  Positive charged surface: 390.211  Negative charged surface: 153.845  Volume: 253.25
  Hydrophobic surface: 380.103  Hydrophilic surface: 163.953
 
 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.