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NCID-ZINC01640348

 MMsINC code: MMs02282393
Type: Neutral
Formula: C8H13ClN2O5
SMILES:   ClCCNC(=O)NC(CCC(O)=O)C(O)=O
InChI:   InChI=1/C8H13ClN2O5/c9-3-4-10-8(16)11-5(7(14)15)1-2-6(12)13/h5H,1-4H2,(H,12,13)(H,14,15)(H2,10,11,16)/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=-8.64218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.654 g/mol  logS: -0.44498  SlogP: -0.1576  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0607792  Sterimol/B1: 2.67226  Sterimol/B2: 3.26374  Sterimol/B3: 5.12123
  Sterimol/B4: 5.16921  Sterimol/L: 14.5354 
 
 Surface and Volume Properties
  Accessible surface: 466.142  Positive charged surface: 269.961  Negative charged surface: 196.181  Volume: 210.625
  Hydrophobic surface: 152.488  Hydrophilic surface: 313.654
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 5  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


MMs02282394
NCID-ZINC01640348