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NCID-ZINC01608639

 MMsINC code: MMs02260069
Type: Neutral
Formula: C8H13Cl2NO3
SMILES:   ClC(Cl)C(=O)NC(CC(C)C)C(O)=O
InChI:   InChI=1/C8H13Cl2NO3/c1-4(2)3-5(8(13)14)11-7(12)6(9)10/h4-6H,3H2,1-2H3,(H,11,12)(H,13,14)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=44.2765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.102 g/mol  logS: -2.72966  SlogP: 1.8255  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208116  Sterimol/B1: 2.55746  Sterimol/B2: 3.99778  Sterimol/B3: 4.25338
  Sterimol/B4: 6.51583  Sterimol/L: 11.7313 
 
 Surface and Volume Properties
  Accessible surface: 428.493  Positive charged surface: 197.585  Negative charged surface: 230.908  Volume: 207.75
  Hydrophobic surface: 145.179  Hydrophilic surface: 283.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02260070
NCID-ZINC01608639