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NCID-ZINC01561755

 MMsINC code: MMs02223867
Type: Neutral
Formula: C6H10FNO3
SMILES:   FC(C(C)C)(C(=O)N)C(O)=O
InChI:   InChI=1/C6H10FNO3/c1-3(2)6(7,4(8)9)5(10)11/h3H,1-2H3,(H2,8,9)(H,10,11)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=42.6956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.148 g/mol  logS: -0.91938  SlogP: 0.3405  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.385623  Sterimol/B1: 2.45556  Sterimol/B2: 2.74173  Sterimol/B3: 4.04841
  Sterimol/B4: 5.04086  Sterimol/L: 8.6824 
 
 Surface and Volume Properties
  Accessible surface: 313.991  Positive charged surface: 187.368  Negative charged surface: 126.623  Volume: 139
  Hydrophobic surface: 92.3396  Hydrophilic surface: 221.6514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02223868
NCID-ZINC01561755