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OTAVA-ZINC03901996

 MMsINC code: MMs02582121
Type: Ionized
Formula: C8H12NO3-
SMILES:   O=C(\C=C(/NC(C(=O)[O-])C)\C)C
InChI:   InChI=1/C8H13NO3/c1-5(4-6(2)10)9-7(3)8(11)12/h4,7,9H,1-3H3,(H,11,12)/p-1/b5-4+/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=46.1901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.188 g/mol  logS: -0.85842  SlogP: -0.7928  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0739198  Sterimol/B1: 2.428  Sterimol/B2: 3.11674  Sterimol/B3: 3.59089
  Sterimol/B4: 4.98224  Sterimol/L: 12.2796 
 
 Surface and Volume Properties
  Accessible surface: 377.61  Positive charged surface: 205.248  Negative charged surface: 172.362  Volume: 169.875
  Hydrophobic surface: 230.901  Hydrophilic surface: 146.709
 
 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:


MMs02582119
OTAVA-ZINC03901996