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NCID-ZINC01712157

 MMsINC code: MMs02338954
Type: Neutral
Formula: C15H15NO2
SMILES:   OC(=O)c1cc(nc2c1cccc2)C1CCCC1
InChI:   InChI=1/C15H15NO2/c17-15(18)12-9-14(10-5-1-2-6-10)16-13-8-4-3-7-11(12)13/h3-4,7-10H,1-2,5-6H2,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.4265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.29 g/mol  logS: -3.58815  SlogP: 3.5906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0631015  Sterimol/B1: 3.11264  Sterimol/B2: 3.68982  Sterimol/B3: 4.15153
  Sterimol/B4: 6.36947  Sterimol/L: 13.3378 
 
 Surface and Volume Properties
  Accessible surface: 459.272  Positive charged surface: 294.291  Negative charged surface: 159.445  Volume: 235.125
  Hydrophobic surface: 355.518  Hydrophilic surface: 103.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02338955
NCID-ZINC01712157