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NCID-ZINC01726101

 MMsINC code: MMs02349819
Type: Neutral
Formula: C10H16NO3P
SMILES:   P(OCC)(OCC)(=O)c1cc(N)ccc1
InChI:   InChI=1/C10H16NO3P/c1-3-13-15(12,14-4-2)10-7-5-6-9(11)8-10/h5-8H,3-4,11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.0833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.216 g/mol  logS: -1.81054  SlogP: 1.09  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0682237  Sterimol/B1: 2.34261  Sterimol/B2: 3.20038  Sterimol/B3: 4.03784
  Sterimol/B4: 7.9692  Sterimol/L: 12.7219 
 
 Surface and Volume Properties
  Accessible surface: 468.604  Positive charged surface: 305.412  Negative charged surface: 163.192  Volume: 219.125
  Hydrophobic surface: 327.707  Hydrophilic surface: 140.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.