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NCID-ZINC01603155

 MMsINC code: MMs02255898
Type: Neutral
Formula: C13H23NO3P+
SMILES:   P(OCC[N+](C)(C)C)(OCC)(=O)c1ccccc1
InChI:   InChI=1/C13H23NO3P/c1-5-16-18(15,13-9-7-6-8-10-13)17-12-11-14(2,3)4/h6-10H,5,11-12H2,1-4H3/q+1/t18-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.7655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.305 g/mol  logS: -1.52996  SlogP: 1.1941  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131691  Sterimol/B1: 2.30026  Sterimol/B2: 2.43842  Sterimol/B3: 5.08356
  Sterimol/B4: 9.08226  Sterimol/L: 13.5981 
 
 Surface and Volume Properties
  Accessible surface: 510.227  Positive charged surface: 372.027  Negative charged surface: 138.201  Volume: 273
  Hydrophobic surface: 408.359  Hydrophilic surface: 101.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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.