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AURORAFEINCHEMIE-ZINC00161874

 MMsINC code: MMs00446038
Type: Neutral
Formula: C9H11NO2
SMILES:   OC(CC(=O)C)c1ccncc1
InChI:   InChI=1/C9H11NO2/c1-7(11)6-9(12)8-2-4-10-5-3-8/h2-5,9,12H,6H2,1H3/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.4968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.192 g/mol  logS: -0.11839  SlogP: 1.1896  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.111748  Sterimol/B1: 2.35758  Sterimol/B2: 3.52298  Sterimol/B3: 3.68039
  Sterimol/B4: 4.16604  Sterimol/L: 11.7453 
 
 Surface and Volume Properties
  Accessible surface: 363.02  Positive charged surface: 249.515  Negative charged surface: 113.504  Volume: 165.5
  Hydrophobic surface: 275.941  Hydrophilic surface: 87.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.