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MAYBRIDGE-ZINC00157726

 MMsINC code: MMs02143400
Type: Neutral
Formula: C7H7NO2
SMILES:   OC(=O)c1cc(cnc1)C
InChI:   InChI=1/C7H7NO2/c1-5-2-6(7(9)10)4-8-3-5/h2-4H,1H3,(H,9,10)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.8834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 137.138 g/mol  logS: -0.25661  SlogP: 1.08822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0175193  Sterimol/B1: 2.10094  Sterimol/B2: 2.5119  Sterimol/B3: 2.94185
  Sterimol/B4: 4.62298  Sterimol/L: 10.52 
 
 Surface and Volume Properties
  Accessible surface: 310.192  Positive charged surface: 206.573  Negative charged surface: 103.619  Volume: 129.25
  Hydrophobic surface: 198.009  Hydrophilic surface: 112.183
 
 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


MMs02143401
MAYBRIDGE-ZINC00157726