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CHEMBLOCK-ZINC01235093

 MMsINC code: MMs00517838
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)=101.812 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: 0.0653212  Sterimol/B1: 3.33395  Sterimol/B2: 3.76272  Sterimol/B3: 4.14604
  Sterimol/B4: 6.382  Sterimol/L: 14.1742 
 
 Surface and Volume Properties
  Accessible surface: 475.541  Positive charged surface: 295.247  Negative charged surface: 174.759  Volume: 254.625
  Hydrophobic surface: 341.43  Hydrophilic surface: 134.111
 
 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


MMs00517839
CHEMBLOCK-ZINC01235093