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NCID-ZINC01721931

 MMsINC code: MMs02346513
Type: Neutral
Formula: C9H14ClNO4
SMILES:   ClCN1C(CCC1C(OC)=O)C(OC)=O
InChI:   InChI=1/C9H14ClNO4/c1-14-8(12)6-3-4-7(9(13)15-2)11(6)5-10/h6-7H,3-5H2,1-2H3/t6-,7-/m0/s1

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Potential Energy
Epot(MMFF94)=79.796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.667 g/mol  logS: -1.32793  SlogP: 0.3617  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0954816  Sterimol/B1: 2.62057  Sterimol/B2: 3.9928  Sterimol/B3: 4.01067
  Sterimol/B4: 5.14385  Sterimol/L: 13.4929 
 
 Surface and Volume Properties
  Accessible surface: 436.501  Positive charged surface: 304.716  Negative charged surface: 131.785  Volume: 206.75
  Hydrophobic surface: 300.455  Hydrophilic surface: 136.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.