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NCID-ZINC01677643

 MMsINC code: MMs02312628
Type: Ionized
Formula: C8H12NO3-
SMILES:   O=C(NC(C(C)C)C(=O)[O-])C=C
InChI:   InChI=1/C8H13NO3/c1-4-6(10)9-7(5(2)3)8(11)12/h4-5,7H,1H2,2-3H3,(H,9,10)(H,11,12)/p-1/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=25.9947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.188 g/mol  logS: -1.24638  SlogP: -0.9369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104704  Sterimol/B1: 3.04193  Sterimol/B2: 3.04221  Sterimol/B3: 3.54053
  Sterimol/B4: 4.94293  Sterimol/L: 11.5889 
 
 Surface and Volume Properties
  Accessible surface: 372.163  Positive charged surface: 201.056  Negative charged surface: 171.106  Volume: 167.875
  Hydrophobic surface: 186.24  Hydrophilic surface: 185.923
 
 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:


MMs02312627
NCID-ZINC01677643