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NCID-ZINC05439521

 MMsINC code: MMs02462889
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-/m1/s1

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Potential Energy
Epot(MMFF94)=63.4096 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: 0.138831  Sterimol/B1: 2.22268  Sterimol/B2: 2.78042  Sterimol/B3: 4.06219
  Sterimol/B4: 5.81957  Sterimol/L: 12.5118 
 
 Surface and Volume Properties
  Accessible surface: 380.926  Positive charged surface: 208.369  Negative charged surface: 172.557  Volume: 176.125
  Hydrophobic surface: 167.808  Hydrophilic surface: 213.118
 
 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.