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CHEMBLOCK-ZINC03901134

 MMsINC code: MMs00540979
Type: Neutral
Formula: C16H14N2O7
SMILES:   O1C(C(O)COC1c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C16H14N2O7/c19-14-9-24-16(11-3-7-13(8-4-11)18(22)23)25-15(14)10-1-5-12(6-2-10)17(20)21/h1-8,14-16,19H,9H2/t14-,15-,16+/m1/s1

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Potential Energy
Epot(MMFF94)=107.284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.295 g/mol  logS: -4.81911  SlogP: 2.8416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0606899  Sterimol/B1: 2.14167  Sterimol/B2: 4.71539  Sterimol/B3: 5.01028
  Sterimol/B4: 5.70471  Sterimol/L: 17.2946 
 
 Surface and Volume Properties
  Accessible surface: 548.249  Positive charged surface: 259.306  Negative charged surface: 288.943  Volume: 292
  Hydrophobic surface: 335.982  Hydrophilic surface: 212.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.