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PUBCHEM-ZINC02030273

 MMsINC code: MMs02858832
Type: Ionized
Formula: C8H12NO3-
SMILES:   O=C(NC(CC=C)C(=O)[O-])CC
InChI:   InChI=1/C8H13NO3/c1-3-5-6(8(11)12)9-7(10)4-2/h3,6H,1,4-5H2,2H3,(H,9,10)(H,11,12)/p-1/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=21.7904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.188 g/mol  logS: -0.92013  SlogP: -0.7928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0811391  Sterimol/B1: 2.80724  Sterimol/B2: 3.18361  Sterimol/B3: 4.01063
  Sterimol/B4: 5.69663  Sterimol/L: 11.4257 
 
 Surface and Volume Properties
  Accessible surface: 382.663  Positive charged surface: 218.584  Negative charged surface: 164.078  Volume: 167.75
  Hydrophobic surface: 196.774  Hydrophilic surface: 185.889
 
 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:


MMs02858831
PUBCHEM-ZINC02030273