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PUBCHEM-ZINC03756496

 MMsINC code: MMs03071184
Type: Neutral
Formula: C15H15NO2
SMILES:   OC(=O)c1c2c(nc(c1)C1CC1)c(ccc2C)C
InChI:   InChI=1/C15H15NO2/c1-8-3-4-9(2)14-13(8)11(15(17)18)7-12(16-14)10-5-6-10/h3-4,7,10H,5-6H2,1-2H3,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.4974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.29 g/mol  logS: -3.1921  SlogP: 3.42724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058366  Sterimol/B1: 2.99906  Sterimol/B2: 3.26826  Sterimol/B3: 3.78942
  Sterimol/B4: 7.4159  Sterimol/L: 12.1918 
 
 Surface and Volume Properties
  Accessible surface: 457.144  Positive charged surface: 270.897  Negative charged surface: 181.241  Volume: 238.375
  Hydrophobic surface: 323.98  Hydrophilic surface: 133.164
 
 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


MMs03071185
PUBCHEM-ZINC03756496