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ENAMINE-ZINC04985439

 MMsINC code: MMs01572367
Type: Neutral
Formula: C14H18N2O5
SMILES:   O(C(=O)C(CC)CC)CC(=O)Nc1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C14H18N2O5/c1-3-10(4-2)14(18)21-9-13(17)15-11-7-5-6-8-12(11)16(19)20/h5-8,10H,3-4,9H2,1-2H3,(H,15,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.9283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.307 g/mol  logS: -4.22671  SlogP: 2.5127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0403225  Sterimol/B1: 2.3563  Sterimol/B2: 4.03209  Sterimol/B3: 4.43853
  Sterimol/B4: 4.54226  Sterimol/L: 16.8451 
 
 Surface and Volume Properties
  Accessible surface: 531.675  Positive charged surface: 312.835  Negative charged surface: 218.84  Volume: 271
  Hydrophobic surface: 358.05  Hydrophilic surface: 173.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.