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CHEMDIV-ZINC06751204

 MMsINC code: MMs01014107
Type: Neutral
Formula: C14H17NO2
SMILES:   OC(=O)CCCc1c2c(n(c1)CC)cccc2
InChI:   InChI=1/C14H17NO2/c1-2-15-10-11(6-5-9-14(16)17)12-7-3-4-8-13(12)15/h3-4,7-8,10H,2,5-6,9H2,1H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.2041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.295 g/mol  logS: -2.01056  SlogP: 3.33487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0706972  Sterimol/B1: 2.18114  Sterimol/B2: 2.8754  Sterimol/B3: 3.96555
  Sterimol/B4: 7.65927  Sterimol/L: 14.4395 
 
 Surface and Volume Properties
  Accessible surface: 472.274  Positive charged surface: 309.869  Negative charged surface: 158.68  Volume: 238.625
  Hydrophobic surface: 341.31  Hydrophilic surface: 130.964
 
 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


MMs01014108
CHEMDIV-ZINC06751204