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NCID-ZINC01592534

 MMsINC code: MMs02247038
Type: Ionized
Formula: C8H12NO3-
SMILES:   O=C1NC(CC(C1)C(=O)[O-])CC
InChI:   InChI=1/C8H13NO3/c1-2-6-3-5(8(11)12)4-7(10)9-6/h5-6H,2-4H2,1H3,(H,9,10)(H,11,12)/p-1/t5-,6-/m0/s1

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Potential Energy
Epot(MMFF94)=7.34011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.188 g/mol  logS: -0.53739  SlogP: -0.9589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174349  Sterimol/B1: 2.6451  Sterimol/B2: 3.49346  Sterimol/B3: 3.65066
  Sterimol/B4: 5.11746  Sterimol/L: 10.6246 
 
 Surface and Volume Properties
  Accessible surface: 351.962  Positive charged surface: 213.74  Negative charged surface: 138.222  Volume: 160.25
  Hydrophobic surface: 180.511  Hydrophilic surface: 171.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02247037
NCID-ZINC01592534