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NCID-ZINC01594853

 MMsINC code: MMs02249191
Type: Neutral
Formula: C17H12O2
SMILES:   OC(=O)\C=C\c1cc2c(c3c(cc2)cccc3)cc1
InChI:   InChI=1/C17H12O2/c18-17(19)10-6-12-5-9-16-14(11-12)8-7-13-3-1-2-4-15(13)16/h1-11H,(H,18,19)/b10-6+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.2784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.281 g/mol  logS: -5.61586  SlogP: 4.0908  Reactive groups: 0
 
 Topological Properties
  Globularity: 8.00243e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.10084  Sterimol/B3: 3.57349
  Sterimol/B4: 5.57819  Sterimol/L: 16.3223 
 
 Surface and Volume Properties
  Accessible surface: 471.473  Positive charged surface: 215.363  Negative charged surface: 233.967  Volume: 244.625
  Hydrophobic surface: 368.656  Hydrophilic surface: 102.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02249192
NCID-ZINC01594853