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PUBCHEM-ZINC05444870

 MMsINC code: MMs03271247
Type: Neutral
Formula: C15H17NO2
SMILES:   OC(=O)c1c2c(nc(CC)c1C)c(cc(c2)C)C
InChI:   InChI=1/C15H17NO2/c1-5-12-10(4)13(15(17)18)11-7-8(2)6-9(3)14(11)16-12/h6-7H,5H2,1-4H3,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.5461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.306 g/mol  logS: -3.25284  SlogP: 3.42063  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0625479  Sterimol/B1: 2.03957  Sterimol/B2: 3.73097  Sterimol/B3: 3.85919
  Sterimol/B4: 7.2273  Sterimol/L: 12.7658 
 
 Surface and Volume Properties
  Accessible surface: 469.929  Positive charged surface: 285.645  Negative charged surface: 179.106  Volume: 247.375
  Hydrophobic surface: 358.375  Hydrophilic surface: 111.554
 
 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


MMs03271248
PUBCHEM-ZINC05444870