MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02563887

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/h2-13,22,26H,1H3/b23-21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.475 kcal/mol

Physical Properties
Molecular Weight: 360.384 g/mol	logS: -6.2024	SlogP: 5.6216	Reactive groups: 1

Topological Properties
Globularity: 0.27136	Sterimol/B1: 2.94231	Sterimol/B2: 3.71968	Sterimol/B3: 5.98696
Sterimol/B4: 8.0749	Sterimol/L: 13.5695

Surface and Volume Properties
Accessible surface: 559.254	Positive charged surface: 283.705	Negative charged surface: 275.55	Volume: 332.375
Hydrophobic surface: 491.305	Hydrophilic surface: 67.949

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