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NCID-ZINC01742234

 MMsINC code: MMs02359702
Type: Ionized
Formula: C7H12NO3-
SMILES:   O=C(NC(CC)(C(=O)[O-])C)C
InChI:   InChI=1/C7H13NO3/c1-4-7(3,6(10)11)8-5(2)9/h4H2,1-3H3,(H,8,9)(H,10,11)/p-1/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=26.0826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.177 g/mol  logS: -0.88295  SlogP: -0.9589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.31744  Sterimol/B1: 2.23552  Sterimol/B2: 3.42143  Sterimol/B3: 4.34734
  Sterimol/B4: 6.15502  Sterimol/L: 9.76467 
 
 Surface and Volume Properties
  Accessible surface: 343.932  Positive charged surface: 197.605  Negative charged surface: 146.327  Volume: 153.625
  Hydrophobic surface: 202.171  Hydrophilic surface: 141.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs02359701
NCID-ZINC01742234