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ASINEX-ZINC03671425

 MMsINC code: MMs00289781
Type: Ionized
Formula: C8H12NO3-
SMILES:   O=C1N(CC(C1)C(=O)[O-])C(C)C
InChI:   InChI=1/C8H13NO3/c1-5(2)9-4-6(8(11)12)3-7(9)10/h5-6H,3-4H2,1-2H3,(H,11,12)/p-1/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=2.19533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.188 g/mol  logS: -0.35507  SlogP: -1.0068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.2602  Sterimol/B1: 2.49557  Sterimol/B2: 2.75214  Sterimol/B3: 4.27342
  Sterimol/B4: 4.96131  Sterimol/L: 9.99421 
 
 Surface and Volume Properties
  Accessible surface: 353.883  Positive charged surface: 218.952  Negative charged surface: 134.931  Volume: 162.75
  Hydrophobic surface: 207.104  Hydrophilic surface: 146.779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00289780
ASINEX-ZINC03671425