MMsINC Database Search


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MMsINC code: MMs02563884

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/h2-13,22,25H,1H3/b21-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.287 kcal/mol

Physical Properties
Molecular Weight: 360.384 g/mol	logS: -6.2024	SlogP: 5.7782	Reactive groups: 1

Topological Properties
Globularity: 0.441218	Sterimol/B1: 2.35766	Sterimol/B2: 4.03463	Sterimol/B3: 6.18244
Sterimol/B4: 8.59332	Sterimol/L: 13.9561

Surface and Volume Properties
Accessible surface: 545.477	Positive charged surface: 286.971	Negative charged surface: 258.506	Volume: 335.625
Hydrophobic surface: 496.333	Hydrophilic surface: 49.144

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02563883
OTAVA-ZINC01794572