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ENAMINE-ZINC01934084

 MMsINC code: MMs01246032
Type: Neutral
Formula: C16H13ClN2O5
SMILES:   Clc1ccc(NC(=O)COC(=O)c2cccc([N+](=O)[O-])c2C)cc1
InChI:   InChI=1/C16H13ClN2O5/c1-10-13(3-2-4-14(10)19(22)23)16(21)24-9-15(20)18-12-7-5-11(17)6-8-12/h2-8H,9H2,1H3,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.742 g/mol  logS: -5.44803  SlogP: 3.35212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0121373  Sterimol/B1: 2.00408  Sterimol/B2: 2.66065  Sterimol/B3: 2.8373
  Sterimol/B4: 6.78294  Sterimol/L: 19.6654 
 
 Surface and Volume Properties
  Accessible surface: 569.283  Positive charged surface: 265.109  Negative charged surface: 304.174  Volume: 295.75
  Hydrophobic surface: 426.141  Hydrophilic surface: 143.142
 
 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.