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AURORAFEINCHEMIE-ZINC03958177

 MMsINC code: MMs00459464
Type: Neutral
Formula: C11H11NO2
SMILES:   O(C)C1=CC(=O)N(c2c1cccc2)C
InChI:   InChI=1/C11H11NO2/c1-12-9-6-4-3-5-8(9)10(14-2)7-11(12)13/h3-7H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.8784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.214 g/mol  logS: -2.19561  SlogP: 1.6503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0220425  Sterimol/B1: 2.37608  Sterimol/B2: 2.51325  Sterimol/B3: 2.63778
  Sterimol/B4: 7.55898  Sterimol/L: 11.0111 
 
 Surface and Volume Properties
  Accessible surface: 376.77  Positive charged surface: 262.416  Negative charged surface: 114.354  Volume: 183.75
  Hydrophobic surface: 329.684  Hydrophilic surface: 47.086
 
 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.