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ENAMINE-ZINC02634863

 MMsINC code: MMs01264849
Type: Neutral
Formula: C22H17ClN2O7
SMILES:   Clc1cc([N+](=O)[O-])c(cc1)C(OCC(=O)c1cc(n(c1C)-c1cc2OCOc2cc1
)C)=O
InChI:   InChI=1/C22H17ClN2O7/c1-12-7-17(13(2)24(12)15-4-6-20-21(9-15)32-11-31-20)19(26)10-30-22(27)16-5-3-14(23)8-18(16)25(28)29/h3-9H,10-11H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.838 g/mol  logS: -6.13335  SlogP: 4.42414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0390384  Sterimol/B1: 2.1286  Sterimol/B2: 2.73422  Sterimol/B3: 4.71828
  Sterimol/B4: 7.15489  Sterimol/L: 22.5159 
 
 Surface and Volume Properties
  Accessible surface: 707.483  Positive charged surface: 353.277  Negative charged surface: 354.206  Volume: 390.125
  Hydrophobic surface: 516.38  Hydrophilic surface: 191.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.