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ENAMINE-ZINC03323021

 MMsINC code: MMs01371277
Type: Neutral
Formula: C20H14N2O5
SMILES:   o1c2c(cc(OCC(=O)Nc3cc([N+](=O)[O-])ccc3)cc2)c2c1cccc2
InChI:   InChI=1/C20H14N2O5/c23-20(21-13-4-3-5-14(10-13)22(24)25)12-26-15-8-9-19-17(11-15)16-6-1-2-7-18(16)27-19/h1-11H,12H2,(H,21,23)

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Potential Energy
Epot(MMFF94)=109.758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.341 g/mol  logS: -7.51393  SlogP: 4.5117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0106502  Sterimol/B1: 2.53853  Sterimol/B2: 2.82293  Sterimol/B3: 3.234
  Sterimol/B4: 6.80963  Sterimol/L: 21.3586 
 
 Surface and Volume Properties
  Accessible surface: 616.944  Positive charged surface: 300.251  Negative charged surface: 305.836  Volume: 320.75
  Hydrophobic surface: 468.458  Hydrophilic surface: 148.486
 
 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.