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OTAVA-ZINC01794572

 MMsINC code: MMs02563885
Type: Tautomer
Formula: C23H17FO3
SMILES:   Fc1ccc(cc1)C(=O)C(C(=O)C)C1c2c(Oc3c1cccc3)cccc2
InChI:   InChI=1/C23H17FO3/c1-14(25)21(23(26)15-10-12-16(24)13-11-15)22-17-6-2-4-8-19(17)27-20-9-5-3-7-18(20)22/h2-13,21-22H,1H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.384 g/mol  logS: -6.10074  SlogP: 5.1514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.385857  Sterimol/B1: 2.38756  Sterimol/B2: 2.46195  Sterimol/B3: 6.68818
  Sterimol/B4: 9.64787  Sterimol/L: 14.1204 
 
 Surface and Volume Properties
  Accessible surface: 567.641  Positive charged surface: 297.097  Negative charged surface: 270.544  Volume: 334.625
  Hydrophobic surface: 540.198  Hydrophilic surface: 27.443
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs02563883
OTAVA-ZINC01794572