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ASINEX-ZINC01723440

 MMsINC code: MMs00255914
Type: Neutral
Formula: C10H11NO2
SMILES:   OC(=O)c1ccc(NCC=C)cc1
InChI:   InChI=1/C10H11NO2/c1-2-7-11-9-5-3-8(4-6-9)10(12)13/h2-6,11H,1,7H2,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.8317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.203 g/mol  logS: -1.64697  SlogP: 1.9827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0221741  Sterimol/B1: 2.20798  Sterimol/B2: 3.06479  Sterimol/B3: 3.21543
  Sterimol/B4: 4.49396  Sterimol/L: 14.0472 
 
 Surface and Volume Properties
  Accessible surface: 396.447  Positive charged surface: 229.511  Negative charged surface: 166.935  Volume: 178
  Hydrophobic surface: 222.615  Hydrophilic surface: 173.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00255915
ASINEX-ZINC01723440