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ALFAAESAR-ZINC02582042

 MMsINC code: MMs00024125
Type: Neutral
Formula: C7H7NO2
SMILES:   OC(=O)c1cnccc1C
InChI:   InChI=1/C7H7NO2/c1-5-2-3-8-4-6(5)7(9)10/h2-4H,1H3,(H,9,10)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.1341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 137.138 g/mol  logS: -0.57006  SlogP: 1.08822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0269137  Sterimol/B1: 2.06141  Sterimol/B2: 2.1015  Sterimol/B3: 2.50581
  Sterimol/B4: 6.05012  Sterimol/L: 9.73715 
 
 Surface and Volume Properties
  Accessible surface: 301.822  Positive charged surface: 208.345  Negative charged surface: 93.4772  Volume: 127.875
  Hydrophobic surface: 201.021  Hydrophilic surface: 100.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00024126
ALFAAESAR-ZINC02582042