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ENAMINE-ZINC03320862

 MMsINC code: MMs01370133
Type: Neutral
Formula: C13H11Cl2NO3
SMILES:   Clc1cc(cc(Cl)c1)C(OCc1c(noc1C)C)=O
InChI:   InChI=1/C13H11Cl2NO3/c1-7-12(8(2)19-16-7)6-18-13(17)9-3-10(14)5-11(15)4-9/h3-5H,6H2,1-2H3

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Potential Energy
Epot(MMFF94)=42.9669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.141 g/mol  logS: -4.27622  SlogP: 4.22164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155137  Sterimol/B1: 2.08801  Sterimol/B2: 4.15211  Sterimol/B3: 5.29836
  Sterimol/B4: 7.16032  Sterimol/L: 14.3078 
 
 Surface and Volume Properties
  Accessible surface: 510.889  Positive charged surface: 205.869  Negative charged surface: 305.021  Volume: 254.5
  Hydrophobic surface: 445.769  Hydrophilic surface: 65.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.