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ENAMINE-ZINC03180313

 MMsINC code: MMs01297408
Type: Neutral
Formula: C14H21N2O6P
SMILES:   P(OCC)(OCC)(=O)C(NC(=O)c1cc([N+](=O)[O-])ccc1)(C)C
InChI:   InChI=1/C14H21N2O6P/c1-5-21-23(20,22-6-2)14(3,4)15-13(17)11-8-7-9-12(10-11)16(18)19/h7-10H,5-6H2,1-4H3,(H,15,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.6433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.304 g/mol  logS: -3.70688  SlogP: 2.2566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067156  Sterimol/B1: 2.26764  Sterimol/B2: 2.57815  Sterimol/B3: 4.76218
  Sterimol/B4: 7.95454  Sterimol/L: 17.7957 
 
 Surface and Volume Properties
  Accessible surface: 592.477  Positive charged surface: 332.875  Negative charged surface: 259.602  Volume: 306.75
  Hydrophobic surface: 385.523  Hydrophilic surface: 206.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.