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MAYBRIDGE-ZINC04566743

 MMsINC code: MMs02175039
Type: Neutral
Formula: C11H9NO2
SMILES:   O1N=C(C)\C(=C\c2ccccc2)\C1=O
InChI:   InChI=1/C11H9NO2/c1-8-10(11(13)14-12-8)7-9-5-3-2-4-6-9/h2-7H,1H3/b10-7-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.8166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.198 g/mol  logS: -3.29647  SlogP: 2.0027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0427909  Sterimol/B1: 2.50589  Sterimol/B2: 3.00446  Sterimol/B3: 3.01581
  Sterimol/B4: 4.8486  Sterimol/L: 12.4907 
 
 Surface and Volume Properties
  Accessible surface: 377.859  Positive charged surface: 199.493  Negative charged surface: 178.367  Volume: 180.5
  Hydrophobic surface: 302.29  Hydrophilic surface: 75.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.