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PUBCHEM-ZINC04203795

 MMsINC code: MMs03099790
Type: Neutral
Formula: C9H11NO2
SMILES:   OC(=O)CC(C)c1ccncc1
InChI:   InChI=1/C9H11NO2/c1-7(6-9(11)12)8-2-4-10-5-3-8/h2-5,7H,6H2,1H3,(H,11,12)/t7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.5705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.192 g/mol  logS: -0.55475  SlogP: 1.6598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190418  Sterimol/B1: 2.26371  Sterimol/B2: 3.63246  Sterimol/B3: 3.90864
  Sterimol/B4: 4.90908  Sterimol/L: 11.4314 
 
 Surface and Volume Properties
  Accessible surface: 358.946  Positive charged surface: 250.069  Negative charged surface: 108.877  Volume: 163.125
  Hydrophobic surface: 232.809  Hydrophilic surface: 126.137
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03099791
PUBCHEM-ZINC04203795