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PUBCHEM-ZINC06523998

 MMsINC code: MMs03782070
Type: Neutral
Formula: C9H9ClN2O4
SMILES:   ClC1=CN(C2OC(C=C2)CO)C(=O)NC1=O
InChI:   InChI=1/C9H9ClN2O4/c10-6-3-12(9(15)11-8(6)14)7-2-1-5(4-13)16-7/h1-3,5,7,13H,4H2,(H,11,14,15)/t5-,7+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.8807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.634 g/mol  logS: -1.61338  SlogP: 0.0007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211993  Sterimol/B1: 3.11692  Sterimol/B2: 3.47398  Sterimol/B3: 3.66932
  Sterimol/B4: 5.77772  Sterimol/L: 10.5875 
 
 Surface and Volume Properties
  Accessible surface: 395.807  Positive charged surface: 208.628  Negative charged surface: 187.179  Volume: 194.875
  Hydrophobic surface: 205.429  Hydrophilic surface: 190.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.