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AURORAFEINCHEMIE-ZINC06666377

 MMsINC code: MMs00478749
Type: Neutral
Formula: C13H11Cl2NO3
SMILES:   Clc1c2c(NC(=O)C(CC)=C2OC(=O)C)c(Cl)cc1
InChI:   InChI=1/C13H11Cl2NO3/c1-3-7-12(19-6(2)17)10-8(14)4-5-9(15)11(10)16-13(7)18/h4-5H,3H2,1-2H3,(H,16,18)

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Potential Energy
Epot(MMFF94)=66.1661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.141 g/mol  logS: -4.60549  SlogP: 3.6297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.09281  Sterimol/B1: 2.28911  Sterimol/B2: 3.08612  Sterimol/B3: 4.40463
  Sterimol/B4: 7.53865  Sterimol/L: 11.7984 
 
 Surface and Volume Properties
  Accessible surface: 458.836  Positive charged surface: 215.394  Negative charged surface: 243.442  Volume: 246.875
  Hydrophobic surface: 356.239  Hydrophilic surface: 102.597
 
 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.