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NCID-ZINC01680242

 MMsINC code: MMs02314571
Type: Ionized
Formula: C8H13ClNO4-
SMILES:   ClCC(=O)NC(C(O)CCC)C(=O)[O-]
InChI:   InChI=1/C8H14ClNO4/c1-2-3-5(11)7(8(13)14)10-6(12)4-9/h5,7,11H,2-4H2,1H3,(H,10,12)(H,13,14)/p-1/t5-,7+/m0/s1

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Potential Energy
Epot(MMFF94)=25.7207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.648 g/mol  logS: -1.62634  SlogP: -1.3791  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.140683  Sterimol/B1: 3.2478  Sterimol/B2: 3.27957  Sterimol/B3: 3.4441
  Sterimol/B4: 6.12629  Sterimol/L: 12.6026 
 
 Surface and Volume Properties
  Accessible surface: 420.773  Positive charged surface: 219.575  Negative charged surface: 201.198  Volume: 195.375
  Hydrophobic surface: 186.352  Hydrophilic surface: 234.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02314570
NCID-ZINC01680242