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ALFAAESAR-ZINC02526457

 MMsINC code: MMs00023431
Type: Neutral
Formula: C7H7NO3
SMILES:   O(CC(O)=O)c1cccnc1
InChI:   InChI=1/C7H7NO3/c9-7(10)5-11-6-2-1-3-8-4-6/h1-4H,5H2,(H,9,10)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.8516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.137 g/mol  logS: -0.17296  SlogP: 0.545  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0120639  Sterimol/B1: 2.37334  Sterimol/B2: 2.37677  Sterimol/B3: 3.03515
  Sterimol/B4: 4.07353  Sterimol/L: 11.9757 
 
 Surface and Volume Properties
  Accessible surface: 332.208  Positive charged surface: 217.675  Negative charged surface: 114.533  Volume: 138.25
  Hydrophobic surface: 205.907  Hydrophilic surface: 126.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00023432
ALFAAESAR-ZINC02526457