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NCID-ZINC01680242

 MMsINC code: MMs02314570
Type: Neutral
Formula: C8H14ClNO4
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)/t5-,7+/m0/s1

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Potential Energy
Epot(MMFF94)=38.8144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.656 g/mol  logS: -1.36589  SlogP: -0.0444  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.119775  Sterimol/B1: 2.98689  Sterimol/B2: 3.54458  Sterimol/B3: 3.67442
  Sterimol/B4: 6.54552  Sterimol/L: 12.6374 
 
 Surface and Volume Properties
  Accessible surface: 430.896  Positive charged surface: 248.863  Negative charged surface: 182.033  Volume: 197.875
  Hydrophobic surface: 185.061  Hydrophilic surface: 245.835
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02314571
NCID-ZINC01680242