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NCID-ZINC01607271

 MMsINC code: MMs02259095
Type: Neutral
Formula: C11H11NO2
SMILES:   O1C(=NC(C)(C)C1=O)c1ccccc1
InChI:   InChI=1/C11H11NO2/c1-11(2)10(13)14-9(12-11)8-6-4-3-5-7-8/h3-7H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.0868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.214 g/mol  logS: -3.37216  SlogP: 1.7686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.086135  Sterimol/B1: 2.36756  Sterimol/B2: 3.41345  Sterimol/B3: 4.54299
  Sterimol/B4: 4.88478  Sterimol/L: 12.1882 
 
 Surface and Volume Properties
  Accessible surface: 399.276  Positive charged surface: 223.728  Negative charged surface: 175.548  Volume: 186.25
  Hydrophobic surface: 291.64  Hydrophilic surface: 107.636
 
 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.