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NCID-ZINC01643476

 MMsINC code: MMs02284933
Type: Neutral
Formula: C10H9NO2
SMILES:   O1C(=NC(C)C1=O)c1ccccc1
InChI:   InChI=1/C10H9NO2/c1-7-10(12)13-9(11-7)8-5-3-2-4-6-8/h2-7H,1H3/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.5719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.187 g/mol  logS: -3.04495  SlogP: 1.3785  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0375376  Sterimol/B1: 2.44849  Sterimol/B2: 3.07771  Sterimol/B3: 3.57891
  Sterimol/B4: 4.67199  Sterimol/L: 12.274 
 
 Surface and Volume Properties
  Accessible surface: 372.152  Positive charged surface: 208.458  Negative charged surface: 163.694  Volume: 167.625
  Hydrophobic surface: 268.67  Hydrophilic surface: 103.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.