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ENAMINE-ZINC04219179

 MMsINC code: MMs01536310
Type: Neutral
Formula: C7H9NO2
SMILES:   OC(=O)c1n(C)c(cc1)C
InChI:   InChI=1/C7H9NO2/c1-5-3-4-6(7(9)10)8(5)2/h3-4H,1-2H3,(H,9,10)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.33357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 139.154 g/mol  logS: -0.15782  SlogP: 1.39092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395194  Sterimol/B1: 2.10357  Sterimol/B2: 2.5125  Sterimol/B3: 3.33423
  Sterimol/B4: 4.74023  Sterimol/L: 9.93342 
 
 Surface and Volume Properties
  Accessible surface: 320.032  Positive charged surface: 204.421  Negative charged surface: 115.611  Volume: 136
  Hydrophobic surface: 215.59  Hydrophilic surface: 104.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs01536311
ENAMINE-ZINC04219179