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KEYORGANICS-ZINC01398158

 MMsINC code: MMs02104657
Type: Neutral
Formula: C17H13Cl2NO3
SMILES:   Clc1cc(OCc2onc(c2)-c2ccc(OC)cc2)ccc1Cl
InChI:   InChI=1/C17H13Cl2NO3/c1-21-12-4-2-11(3-5-12)17-9-14(23-20-17)10-22-13-6-7-15(18)16(19)8-13/h2-9H,10H2,1H3

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Potential Energy
Epot(MMFF94)=89.4083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.201 g/mol  logS: -5.91657  SlogP: 5.5024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408265  Sterimol/B1: 2.19151  Sterimol/B2: 4.04321  Sterimol/B3: 4.38037
  Sterimol/B4: 5.89514  Sterimol/L: 20.1849 
 
 Surface and Volume Properties
  Accessible surface: 592.532  Positive charged surface: 281.763  Negative charged surface: 310.77  Volume: 303.75
  Hydrophobic surface: 538.662  Hydrophilic surface: 53.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.