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IFLAB-ZINC04100489

 MMsINC code: MMs02015975
Type: Neutral
Formula: C13H13ClN2O2
SMILES:   Clc1ccc(cc1)CNC(=O)c1oc(nc1C)C
InChI:   InChI=1/C13H13ClN2O2/c1-8-12(18-9(2)16-8)13(17)15-7-10-3-5-11(14)6-4-10/h3-6H,7H2,1-2H3,(H,15,17)

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Potential Energy
Epot(MMFF94)=29.4094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.712 g/mol  logS: -3.30633  SlogP: 3.14124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0740662  Sterimol/B1: 2.1219  Sterimol/B2: 3.61682  Sterimol/B3: 3.62031
  Sterimol/B4: 7.11295  Sterimol/L: 14.8593 
 
 Surface and Volume Properties
  Accessible surface: 510.614  Positive charged surface: 283.366  Negative charged surface: 227.248  Volume: 243.625
  Hydrophobic surface: 428.103  Hydrophilic surface: 82.511
 
 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.