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NCID-ZINC01679403

 MMsINC code: MMs02313980
Type: Neutral
Formula: C6H9Cl2NO4
SMILES:   ClC(Cl)C(=O)NC(C(O)C)C(O)=O
InChI:   InChI=1/C6H9Cl2NO4/c1-2(10)3(6(12)13)9-5(11)4(7)8/h2-4,10H,1H3,(H,9,11)(H,12,13)/t2-,3+/m0/s1

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Potential Energy
Epot(MMFF94)=48.5237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.047 g/mol  logS: -1.29491  SlogP: 0.1602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188424  Sterimol/B1: 2.19364  Sterimol/B2: 2.7009  Sterimol/B3: 3.69587
  Sterimol/B4: 6.5385  Sterimol/L: 10.664 
 
 Surface and Volume Properties
  Accessible surface: 384.349  Positive charged surface: 160.603  Negative charged surface: 223.746  Volume: 175.875
  Hydrophobic surface: 90.4482  Hydrophilic surface: 293.9008
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02313981
NCID-ZINC01679403