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PUBCHEM-ZINC05489288

 MMsINC code: MMs03284434
Type: Neutral
Formula: C17H19NO2
SMILES:   OC(=O)c1c2c(nc3c1CCCCC3)c(ccc2C)C
InChI:   InChI=1/C17H19NO2/c1-10-8-9-11(2)16-14(10)15(17(19)20)12-6-4-3-5-7-13(12)18-16/h8-9H,3-7H2,1-2H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.344 g/mol  logS: -4.18124  SlogP: 3.81868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0628151  Sterimol/B1: 2.97327  Sterimol/B2: 3.18045  Sterimol/B3: 3.21786
  Sterimol/B4: 7.74847  Sterimol/L: 12.784 
 
 Surface and Volume Properties
  Accessible surface: 481.137  Positive charged surface: 305.706  Negative charged surface: 169.821  Volume: 264.25
  Hydrophobic surface: 402.786  Hydrophilic surface: 78.351
 
 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


MMs03284435
PUBCHEM-ZINC05489288