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NANOSIN-ZINC03087172

 MMsINC code: MMs02202565
Type: Neutral
Formula: C25H18O
SMILES:   O1c2c(cccc2)C(c2c1cccc2)\C=C\c1c2c(ccc1)cccc2
InChI:   InChI=1/C25H18O/c1-2-11-20-18(8-1)9-7-10-19(20)16-17-21-22-12-3-5-14-24(22)26-25-15-6-4-13-23(21)25/h1-17,21H/b17-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.418 g/mol  logS: -8.38982  SlogP: 6.7908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156684  Sterimol/B1: 3.38954  Sterimol/B2: 6.01755  Sterimol/B3: 6.02173
  Sterimol/B4: 6.40197  Sterimol/L: 15.0294 
 
 Surface and Volume Properties
  Accessible surface: 607.974  Positive charged surface: 313.468  Negative charged surface: 283.435  Volume: 339.75
  Hydrophobic surface: 605.716  Hydrophilic surface: 2.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.