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IFLAB-ZINC00146585

 MMsINC code: MMs01975577
Type: Neutral
Formula: C15H15ClN2O4
SMILES:   Clc1c(cc(OCC(=O)NNC(=O)c2occc2)cc1C)C
InChI:   InChI=1/C15H15ClN2O4/c1-9-6-11(7-10(2)14(9)16)22-8-13(19)17-18-15(20)12-4-3-5-21-12/h3-7H,8H2,1-2H3,(H,17,19)(H,18,20)

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Potential Energy
Epot(MMFF94)=84.4821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.748 g/mol  logS: -4.46702  SlogP: 2.38984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0051345  Sterimol/B1: 2.37299  Sterimol/B2: 2.51174  Sterimol/B3: 2.51206
  Sterimol/B4: 6.89215  Sterimol/L: 19.5928 
 
 Surface and Volume Properties
  Accessible surface: 578.623  Positive charged surface: 299.127  Negative charged surface: 279.496  Volume: 286.25
  Hydrophobic surface: 448.081  Hydrophilic surface: 130.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.