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ASINEX-ZINC04036886

 MMsINC code: MMs00297859
Type: Neutral
Formula: C15H12N2O5
SMILES:   O1c2c(OCC1C(=O)Nc1ccc([N+](=O)[O-])cc1)cccc2
InChI:   InChI=1/C15H12N2O5/c18-15(16-10-5-7-11(8-6-10)17(19)20)14-9-21-12-3-1-2-4-13(12)22-14/h1-8,14H,9H2,(H,16,18)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=103.044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.27 g/mol  logS: -4.42114  SlogP: 2.3733  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0155407  Sterimol/B1: 2.52802  Sterimol/B2: 3.38074  Sterimol/B3: 3.8707
  Sterimol/B4: 4.10751  Sterimol/L: 17.8129 
 
 Surface and Volume Properties
  Accessible surface: 516.719  Positive charged surface: 260.159  Negative charged surface: 256.56  Volume: 260.875
  Hydrophobic surface: 375.271  Hydrophilic surface: 141.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.