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NCID-ZINC05439529

 MMsINC code: MMs02462891
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)=60.2674 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: 0.175573  Sterimol/B1: 2.57752  Sterimol/B2: 3.91577  Sterimol/B3: 4.04389
  Sterimol/B4: 6.46693  Sterimol/L: 10.1128 
 
 Surface and Volume Properties
  Accessible surface: 381.155  Positive charged surface: 214.679  Negative charged surface: 166.476  Volume: 176.75
  Hydrophobic surface: 168.854  Hydrophilic surface: 212.301
 
 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.