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OAKWOOD-ZINC00406388

 MMsINC code: MMs02542978
Type: Neutral
Formula: C17H13NO2
SMILES:   OC(=O)c1cc(nc2c1cccc2)-c1cc(ccc1)C
InChI:   InChI=1/C17H13NO2/c1-11-5-4-6-12(9-11)16-10-14(17(19)20)13-7-2-3-8-15(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)=75.5409 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: 0.00468165  Sterimol/B1: 2.0474  Sterimol/B2: 2.49547  Sterimol/B3: 3.46319
  Sterimol/B4: 7.45737  Sterimol/L: 14.0975 
 
 Surface and Volume Properties
  Accessible surface: 485.896  Positive charged surface: 260.911  Negative charged surface: 214.815  Volume: 254.25
  Hydrophobic surface: 378.949  Hydrophilic surface: 106.947
 
 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


MMs02542979
OAKWOOD-ZINC00406388