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NCID-ZINC01728670

 MMsINC code: MMs02351954
Type: Neutral
Formula: C7H12ClNO4
SMILES:   ClCC(NC(OCC)=O)C(OC)=O
InChI:   InChI=1/C7H12ClNO4/c1-3-13-7(11)9-5(4-8)6(10)12-2/h5H,3-4H2,1-2H3,(H,9,11)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=16.8224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.629 g/mol  logS: -1.34059  SlogP: 0.5129  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0468124  Sterimol/B1: 2.58585  Sterimol/B2: 2.75633  Sterimol/B3: 3.2089
  Sterimol/B4: 5.72533  Sterimol/L: 14.2882 
 
 Surface and Volume Properties
  Accessible surface: 414.485  Positive charged surface: 286.689  Negative charged surface: 127.797  Volume: 181.5
  Hydrophobic surface: 250.553  Hydrophilic surface: 163.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.