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NCID-ZINC01628041

 MMsINC code: MMs02273866
Type: Neutral
Formula: C9H16ClNO4
SMILES:   ClC(C(CO)(C)C)C(=O)NCCC(O)=O
InChI:   InChI=1/C9H16ClNO4/c1-9(2,5-12)7(10)8(15)11-4-3-6(13)14/h7,12H,3-5H2,1-2H3,(H,11,15)(H,13,14)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=33.6375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.683 g/mol  logS: -0.80892  SlogP: 0.6231  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105681  Sterimol/B1: 2.53737  Sterimol/B2: 4.25772  Sterimol/B3: 4.39009
  Sterimol/B4: 4.95361  Sterimol/L: 13.9586 
 
 Surface and Volume Properties
  Accessible surface: 441.868  Positive charged surface: 276.242  Negative charged surface: 165.626  Volume: 213.5
  Hydrophobic surface: 184.138  Hydrophilic surface: 257.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02273867
NCID-ZINC01628041