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ASINEX-ZINC02565493

 MMsINC code: MMs00274895
Type: Neutral
Formula: C14H15NO2
SMILES:   OC(=O)c1c(cn(CC)c1C)-c1ccccc1
InChI:   InChI=1/C14H15NO2/c1-3-15-9-12(11-7-5-4-6-8-11)13(10(15)2)14(16)17/h4-9H,3H2,1-2H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.9945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.279 g/mol  logS: -2.75849  SlogP: 3.44802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10381  Sterimol/B1: 2.26969  Sterimol/B2: 2.40134  Sterimol/B3: 4.12167
  Sterimol/B4: 6.81994  Sterimol/L: 13.224 
 
 Surface and Volume Properties
  Accessible surface: 461.92  Positive charged surface: 273.203  Negative charged surface: 188.718  Volume: 234.375
  Hydrophobic surface: 342.361  Hydrophilic surface: 119.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00274896
ASINEX-ZINC02565493