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ACROSORGANICS-ZINC06662117

 MMsINC code: MMs00019087
Type: Neutral
Formula: C9H9NO2
SMILES:   OC(=O)C(=N)Cc1ccccc1
InChI:   InChI=1/C9H9NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,10H,6H2,(H,11,12)/b10-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.5786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.176 g/mol  logS: -1.94786  SlogP: 1.33344  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.109854  Sterimol/B1: 2.99488  Sterimol/B2: 3.36677  Sterimol/B3: 3.61746
  Sterimol/B4: 3.61812  Sterimol/L: 12.035 
 
 Surface and Volume Properties
  Accessible surface: 353.036  Positive charged surface: 197.559  Negative charged surface: 155.477  Volume: 159.5
  Hydrophobic surface: 214.533  Hydrophilic surface: 138.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00019088
ACROSORGANICS-ZINC06662117