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PUBCHEM-ZINC05411026

 MMsINC code: MMs03260356
Type: Neutral
Formula: C7H13ClN2O4
SMILES:   ClC(C(N)C(O)=O)CCC(N)C(O)=O
InChI:   InChI=1/C7H13ClN2O4/c8-3(5(10)7(13)14)1-2-4(9)6(11)12/h3-5H,1-2,9-10H2,(H,11,12)(H,13,14)/t3-,4-,5-/m0/s1

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Potential Energy
Epot(MMFF94)=46.7659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.644 g/mol  logS: -0.13376  SlogP: -0.3823  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.133163  Sterimol/B1: 3.22202  Sterimol/B2: 3.46141  Sterimol/B3: 3.6769
  Sterimol/B4: 4.30217  Sterimol/L: 12.4593 
 
 Surface and Volume Properties
  Accessible surface: 408.971  Positive charged surface: 242.089  Negative charged surface: 166.882  Volume: 187.375
  Hydrophobic surface: 79.2326  Hydrophilic surface: 329.7384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03260357
PUBCHEM-ZINC05411026