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ASINEX-ZINC00854836

 MMsINC code: MMs00194570
Type: Neutral
Formula: C18H15ClN2O4
SMILES:   Clc1ccc(cc1)C1(O)N(N=C(C1)C(OC)=O)C(=O)c1ccccc1
InChI:   InChI=1/C18H15ClN2O4/c1-25-17(23)15-11-18(24,13-7-9-14(19)10-8-13)21(20-15)16(22)12-5-3-2-4-6-12/h2-10,24H,11H2,1H3/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=111.972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.781 g/mol  logS: -4.7576  SlogP: 2.8717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158232  Sterimol/B1: 2.1654  Sterimol/B2: 3.88014  Sterimol/B3: 4.96352
  Sterimol/B4: 10.7546  Sterimol/L: 13.8363 
 
 Surface and Volume Properties
  Accessible surface: 589.145  Positive charged surface: 316.764  Negative charged surface: 272.381  Volume: 317.375
  Hydrophobic surface: 484.578  Hydrophilic surface: 104.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.