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NCID-ZINC05439531

 MMsINC code: MMs02462892
Type: Neutral
Formula: C7H11ClN2O3
SMILES:   ClC1=NOC(C1)(C(N)C(OC)=O)C
InChI:   InChI=1/C7H11ClN2O3/c1-7(3-4(8)10-13-7)5(9)6(11)12-2/h5H,3,9H2,1-2H3/t5-,7-/m0/s1

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Potential Energy
Epot(MMFF94)=56.3807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.629 g/mol  logS: -1.42818  SlogP: 0.218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127669  Sterimol/B1: 2.22993  Sterimol/B2: 3.16508  Sterimol/B3: 3.51006
  Sterimol/B4: 5.75761  Sterimol/L: 12.4243 
 
 Surface and Volume Properties
  Accessible surface: 382.607  Positive charged surface: 219.179  Negative charged surface: 163.428  Volume: 176.5
  Hydrophobic surface: 176.956  Hydrophilic surface: 205.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.