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NCID-ZINC01737537

 MMsINC code: MMs02358489
Type: Neutral
Formula: C16H24N3O4P
SMILES:   P(Oc1ccc([N+](=O)[O-])cc1)(=O)(N1CCCCC1)N1CCCCC1
InChI:   InChI=1/C16H24N3O4P/c20-19(21)15-7-9-16(10-8-15)23-24(22,17-11-3-1-4-12-17)18-13-5-2-6-14-18/h7-10H,1-6,11-14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.2983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.359 g/mol  logS: -2.90317  SlogP: 2.9833  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134171  Sterimol/B1: 2.097  Sterimol/B2: 3.25451  Sterimol/B3: 4.55345
  Sterimol/B4: 8.12072  Sterimol/L: 15.4339 
 
 Surface and Volume Properties
  Accessible surface: 557.397  Positive charged surface: 366.81  Negative charged surface: 190.587  Volume: 323.125
  Hydrophobic surface: 453.223  Hydrophilic surface: 104.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.