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NCID-ZINC01718537

 MMsINC code: MMs02343861
Type: Neutral
Formula: C9H13ClN2O4
SMILES:   ClCC(OCCCCC1NC(=O)NC1=O)=O
InChI:   InChI=1/C9H13ClN2O4/c10-5-7(13)16-4-2-1-3-6-8(14)12-9(15)11-6/h6H,1-5H2,(H2,11,12,14,15)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=3.56174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.666 g/mol  logS: -1.91924  SlogP: 0.1467  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.043897  Sterimol/B1: 2.69942  Sterimol/B2: 3.54898  Sterimol/B3: 3.797
  Sterimol/B4: 3.93118  Sterimol/L: 16.2238 
 
 Surface and Volume Properties
  Accessible surface: 466.538  Positive charged surface: 274.558  Negative charged surface: 191.98  Volume: 211.5
  Hydrophobic surface: 192.712  Hydrophilic surface: 273.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.