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IFLAB-ZINC00252929

 MMsINC code: MMs01978024
Type: Neutral
Formula: C12H11ClN2O2
SMILES:   Clc1cc(NC(=O)c2ocnc2C)ccc1C
InChI:   InChI=1/C12H11ClN2O2/c1-7-3-4-9(5-10(7)13)15-12(16)11-8(2)14-6-17-11/h3-6H,1-2H3,(H,15,16)

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Potential Energy
Epot(MMFF94)=51.2761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.685 g/mol  logS: -3.53047  SlogP: 3.19714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.026762  Sterimol/B1: 3.03711  Sterimol/B2: 3.10025  Sterimol/B3: 4.12172
  Sterimol/B4: 4.4791  Sterimol/L: 13.9435 
 
 Surface and Volume Properties
  Accessible surface: 463.086  Positive charged surface: 268.853  Negative charged surface: 194.233  Volume: 224.75
  Hydrophobic surface: 356.913  Hydrophilic surface: 106.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.