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ENAMINE-ZINC03167342

 MMsINC code: MMs01293051
Type: Neutral
Formula: C9H9NO4
SMILES:   Oc1ccccc1\C=N\OCC(O)=O
InChI:   InChI=1/C9H9NO4/c11-8-4-2-1-3-7(8)5-10-14-6-9(12)13/h1-5,11H,6H2,(H,12,13)/b10-5+

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Potential Energy
Epot(MMFF94)=48.7831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.174 g/mol  logS: -1.25243  SlogP: 0.8273  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00829038  Sterimol/B1: 2.2924  Sterimol/B2: 2.45553  Sterimol/B3: 3.0317
  Sterimol/B4: 4.79879  Sterimol/L: 14.4336 
 
 Surface and Volume Properties
  Accessible surface: 407.499  Positive charged surface: 253.031  Negative charged surface: 154.469  Volume: 174.375
  Hydrophobic surface: 233.75  Hydrophilic surface: 173.749
 
 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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Ions/Tautomers related molecules


MMs01293052
ENAMINE-ZINC03167342