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NCID-ZINC01641227

 MMsINC code: MMs02283231
Type: Neutral
Formula: C17H12O2
SMILES:   OC(=O)\C=C\c1c2c(cc3c1cccc3)cccc2
InChI:   InChI=1/C17H12O2/c18-17(19)10-9-16-14-7-3-1-5-12(14)11-13-6-2-4-8-15(13)16/h1-11H,(H,18,19)/b10-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.1787 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: 0.0277228  Sterimol/B1: 2.57603  Sterimol/B2: 2.82328  Sterimol/B3: 3.73217
  Sterimol/B4: 7.48445  Sterimol/L: 12.6508 
 
 Surface and Volume Properties
  Accessible surface: 463.761  Positive charged surface: 225.756  Negative charged surface: 216.719  Volume: 242.625
  Hydrophobic surface: 364.334  Hydrophilic surface: 99.427
 
 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


MMs02283232
NCID-ZINC01641227