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ASINEX-ZINC00359402

 MMsINC code: MMs00123981
Type: Neutral
Formula: C17H17ClN2O4
SMILES:   Clc1ccccc1OCC(=O)N\N=C\c1cc(OCC)ccc1O
InChI:   InChI=1/C17H17ClN2O4/c1-2-23-13-7-8-15(21)12(9-13)10-19-20-17(22)11-24-16-6-4-3-5-14(16)18/h3-10,21H,2,11H2,1H3,(H,20,22)/b19-10+

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Potential Energy
Epot(MMFF94)=113.35 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.786 g/mol  logS: -4.3649  SlogP: 2.9734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00400664  Sterimol/B1: 2.39166  Sterimol/B2: 2.41762  Sterimol/B3: 2.79475
  Sterimol/B4: 6.19264  Sterimol/L: 21.9398 
 
 Surface and Volume Properties
  Accessible surface: 633.358  Positive charged surface: 376.915  Negative charged surface: 256.443  Volume: 318.125
  Hydrophobic surface: 486.175  Hydrophilic surface: 147.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.