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NCID-ZINC05328442

 MMsINC code: MMs02451541
Type: Neutral
Formula: C12H20NO3P
SMILES:   P(OCC)(OCC)(OCC)=Nc1ccccc1
InChI:   InChI=1/C12H20NO3P/c1-4-14-17(15-5-2,16-6-3)13-12-10-8-7-9-11-12/h7-11H,4-6H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.0406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.27 g/mol  logS: -2.41221  SlogP: 4.4789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.32507  Sterimol/B1: 2.39352  Sterimol/B2: 2.72331  Sterimol/B3: 6.01784
  Sterimol/B4: 9.48207  Sterimol/L: 13.0356 
 
 Surface and Volume Properties
  Accessible surface: 512.913  Positive charged surface: 353.78  Negative charged surface: 159.132  Volume: 259
  Hydrophobic surface: 418.353  Hydrophilic surface: 94.56
 
 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.