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CHEMBRIDGE-ZINC00439345

 MMsINC code: MMs00615564
Type: Neutral
Formula: C14H9ClN2O5
SMILES:   Clc1cc(NC(=O)c2c(cccc2[N+](=O)[O-])C(O)=O)ccc1
InChI:   InChI=1/C14H9ClN2O5/c15-8-3-1-4-9(7-8)16-13(18)12-10(14(19)20)5-2-6-11(12)17(21)22/h1-7H,(H,16,18)(H,19,20)

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Potential Energy
Epot(MMFF94)=77.0601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.688 g/mol  logS: -4.84879  SlogP: 3.1987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0747985  Sterimol/B1: 2.45469  Sterimol/B2: 4.70584  Sterimol/B3: 4.99836
  Sterimol/B4: 6.31624  Sterimol/L: 14.2512 
 
 Surface and Volume Properties
  Accessible surface: 497.067  Positive charged surface: 212.324  Negative charged surface: 284.743  Volume: 256.125
  Hydrophobic surface: 322.568  Hydrophilic surface: 174.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00615565
CHEMBRIDGE-ZINC00439345