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CHEMBLOCK-ZINC00051135

 MMsINC code: MMs00489085
Type: Neutral
Formula: C16H17NO2
SMILES:   OC(=O)c1cc(nc2c1cccc2)CCC=C(C)C
InChI:   InChI=1/C16H17NO2/c1-11(2)6-5-7-12-10-14(16(18)19)13-8-3-4-9-15(13)17-12/h3-4,6,8-10H,5,7H2,1-2H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.2579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.317 g/mol  logS: -3.79662  SlogP: 3.83177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0663035  Sterimol/B1: 2.06629  Sterimol/B2: 4.99565  Sterimol/B3: 5.34751
  Sterimol/B4: 5.76881  Sterimol/L: 15.1427 
 
 Surface and Volume Properties
  Accessible surface: 510.015  Positive charged surface: 315.482  Negative charged surface: 189.863  Volume: 259.25
  Hydrophobic surface: 395.419  Hydrophilic surface: 114.596
 
 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


MMs00489086
CHEMBLOCK-ZINC00051135