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CHEMBLOCK-ZINC04342814

 MMsINC code: MMs00547663
Type: Neutral
Formula: C17H15NO2
SMILES:   OC(=O)c1cc(nc2c1cccc2)C1C2CC(C1)C=C2
InChI:   InChI=1/C17H15NO2/c19-17(20)14-9-16(13-8-10-5-6-11(13)7-10)18-15-4-2-1-3-12(14)15/h1-6,9-11,13H,7-8H2,(H,19,20)/t10-,11+,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.312 g/mol  logS: -3.35223  SlogP: 3.6126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0820558  Sterimol/B1: 3.64039  Sterimol/B2: 3.84051  Sterimol/B3: 4.28251
  Sterimol/B4: 6.15131  Sterimol/L: 13.2188 
 
 Surface and Volume Properties
  Accessible surface: 467.825  Positive charged surface: 302.879  Negative charged surface: 159.41  Volume: 254.125
  Hydrophobic surface: 348.044  Hydrophilic surface: 119.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00547664
CHEMBLOCK-ZINC04342814