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CHEMDIV-ZINC00035833

 MMsINC code: MMs00829479
Type: Neutral
Formula: C17H13NO2
SMILES:   OC(=O)c1cc(nc2c1cccc2)-c1ccc(cc1)C
InChI:   InChI=1/C17H13NO2/c1-11-6-8-12(9-7-11)16-10-14(17(19)20)13-4-2-3-5-15(13)18-16/h2-10H,1H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.5227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.296 g/mol  logS: -4.81192  SlogP: 3.90842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00370607  Sterimol/B1: 2.10926  Sterimol/B2: 2.51214  Sterimol/B3: 4.54593
  Sterimol/B4: 6.15068  Sterimol/L: 15.0819 
 
 Surface and Volume Properties
  Accessible surface: 492.528  Positive charged surface: 261.593  Negative charged surface: 220.314  Volume: 256
  Hydrophobic surface: 385.246  Hydrophilic surface: 107.282
 
 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


MMs00829480
CHEMDIV-ZINC00035833