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AURORAFEINCHEMIE-ZINC06666055

 MMsINC code: MMs00478374
Type: Tautomer
Formula: C26H18O4
SMILES:   OC=1c2c3c(C(=O)C=1Cc1ccccc1)c(O)c(-c1ccccc1)c(O)c3ccc2
InChI:   InChI=1/C26H18O4/c27-23-17-12-7-13-18-21(17)22(25(29)19(23)14-15-8-3-1-4-9-15)26(30)20(24(18)28)16-10-5-2-6-11-16/h1-13,27-28,30H,14H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.426 g/mol  logS: -7.41141  SlogP: 5.62607  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0914419  Sterimol/B1: 2.31717  Sterimol/B2: 3.22477  Sterimol/B3: 5.48974
  Sterimol/B4: 8.93785  Sterimol/L: 16.7021 
 
 Surface and Volume Properties
  Accessible surface: 635.379  Positive charged surface: 370.558  Negative charged surface: 252.048  Volume: 371.25
  Hydrophobic surface: 522.94  Hydrophilic surface: 112.439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs00478373
AURORAFEINCHEMIE-ZINC06666055