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PUBCHEM-ZINC04633769

 MMsINC code: MMs03143747
Type: Tautomer
Formula: C8H9NO3
SMILES:   OC1=CC(=O)C(=O)C=C1CCN
InChI:   InChI=1/C8H9NO3/c9-2-1-5-3-7(11)8(12)4-6(5)10/h3-4,10H,1-2,9H2

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Potential Energy
Epot(MMFF94)=28.7765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.164 g/mol  logS: -0.67067  SlogP: -0.1447  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0798358  Sterimol/B1: 2.57418  Sterimol/B2: 2.98156  Sterimol/B3: 3.29043
  Sterimol/B4: 5.32926  Sterimol/L: 11.421 
 
 Surface and Volume Properties
  Accessible surface: 343.818  Positive charged surface: 208.125  Negative charged surface: 135.692  Volume: 152
  Hydrophobic surface: 144.169  Hydrophilic surface: 199.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs03143745
PUBCHEM-ZINC04633769