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CHEMBLOCK-ZINC00032509

 MMsINC code: MMs00485707
Type: Neutral
Formula: C11H8Cl2N2O3
SMILES:   Clc1cc(Cl)ccc1-c1nc(on1)CCC(O)=O
InChI:   InChI=1/C11H8Cl2N2O3/c12-6-1-2-7(8(13)5-6)11-14-9(18-15-11)3-4-10(16)17/h1-2,5H,3-4H2,(H,16,17)

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Potential Energy
Epot(MMFF94)=39.6882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.102 g/mol  logS: -4.5651  SlogP: 3.06057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0341114  Sterimol/B1: 2.66534  Sterimol/B2: 3.10652  Sterimol/B3: 3.31092
  Sterimol/B4: 5.06143  Sterimol/L: 16.4085 
 
 Surface and Volume Properties
  Accessible surface: 469.75  Positive charged surface: 207.544  Negative charged surface: 262.205  Volume: 224.625
  Hydrophobic surface: 331.993  Hydrophilic surface: 137.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00485708
CHEMBLOCK-ZINC00032509