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ENAMINE-ZINC06652320

 MMsINC code: MMs01692873
Type: Neutral
Formula: C19H19ClN2O5
SMILES:   Clc1ccc(cc1)C(=O)\C=C(\NC(C(O)c1ccc([N+](=O)[O-])cc1)CO)/C
InChI:   InChI=1/C19H19ClN2O5/c1-12(10-18(24)13-2-6-15(20)7-3-13)21-17(11-23)19(25)14-4-8-16(9-5-14)22(26)27/h2-10,17,19,21,23,25H,11H2,1H3/b12-10-/t17-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.823 g/mol  logS: -4.9228  SlogP: 3.1143  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.171456  Sterimol/B1: 2.27418  Sterimol/B2: 2.70271  Sterimol/B3: 5.83606
  Sterimol/B4: 9.7579  Sterimol/L: 15.8833 
 
 Surface and Volume Properties
  Accessible surface: 616.648  Positive charged surface: 293.282  Negative charged surface: 323.366  Volume: 346.625
  Hydrophobic surface: 438.95  Hydrophilic surface: 177.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01692874
ENAMINE-ZINC06652320