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ENAMINE-ZINC05601014

 MMsINC code: MMs01626104
Type: Neutral
Formula: C18H22N3O6P
SMILES:   P(OCC)(OCC)(=O)C(NC(=O)Nc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChI:   InChI=1/C18H22N3O6P/c1-3-26-28(25,27-4-2)17(14-8-6-5-7-9-14)20-18(22)19-15-10-12-16(13-11-15)21(23)24/h5-13,17H,3-4H2,1-2H3,(H2,19,20,22)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=84.2048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.363 g/mol  logS: -4.54231  SlogP: 3.7065  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0865051  Sterimol/B1: 2.45476  Sterimol/B2: 2.6451  Sterimol/B3: 4.69312
  Sterimol/B4: 10.4764  Sterimol/L: 17.5538 
 
 Surface and Volume Properties
  Accessible surface: 675.525  Positive charged surface: 379.837  Negative charged surface: 295.688  Volume: 366.125
  Hydrophobic surface: 477.745  Hydrophilic surface: 197.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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.