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CHEMBLOCK-ZINC00051136

 MMsINC code: MMs00489087
Type: Neutral
Formula: C16H17NO2
SMILES:   OC(=O)c1c2c(nc(C)c1CC=C(C)C)cccc2
InChI:   InChI=1/C16H17NO2/c1-10(2)8-9-12-11(3)17-14-7-5-4-6-13(14)15(12)16(18)19/h4-8H,9H2,1-3H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.317 g/mol  logS: -4.07517  SlogP: 3.75009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125134  Sterimol/B1: 2.24747  Sterimol/B2: 2.92843  Sterimol/B3: 4.6861
  Sterimol/B4: 7.74032  Sterimol/L: 13.547 
 
 Surface and Volume Properties
  Accessible surface: 477.307  Positive charged surface: 288.817  Negative charged surface: 183.655  Volume: 258.75
  Hydrophobic surface: 387.556  Hydrophilic surface: 89.751
 
 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


MMs00489088
CHEMBLOCK-ZINC00051136