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AURORAFEINCHEMIE-ZINC03194611

 MMsINC code: MMs00455691
Type: Neutral
Formula: C10H11NO2
SMILES:   O(C)c1ccc(NC(=O)C=C)cc1
InChI:   InChI=1/C10H11NO2/c1-3-10(12)11-8-4-6-9(13-2)7-5-8/h3-7H,1H2,2H3,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.0057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.203 g/mol  logS: -2.13358  SlogP: 1.8197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0182717  Sterimol/B1: 2.37441  Sterimol/B2: 2.41239  Sterimol/B3: 2.48784
  Sterimol/B4: 5.2747  Sterimol/L: 14.2018 
 
 Surface and Volume Properties
  Accessible surface: 391.778  Positive charged surface: 245.08  Negative charged surface: 146.698  Volume: 178
  Hydrophobic surface: 297.023  Hydrophilic surface: 94.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.