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MMsINC code: MMs00778485

Type: Tautomer
Formula: C₂₃H₁₇FO₃

SMILES:

Fc1cc2c(Oc3c(cccc3)C2/C(=C(\O)/C)/C(=O)c2ccccc2)cc1

InChI:

InChI=1/C23H17FO3/c1-14(25)21(23(26)15-7-3-2-4-8-15)22-17-9-5-6-10-19(17)27-20-12-11-16(24)13-18(20)22/h2-13,22,25H,1H3/b21-14-/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.775 kcal/mol

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

Topological Properties
Globularity: 0.387767	Sterimol/B1: 2.54795	Sterimol/B2: 3.35267	Sterimol/B3: 6.50093
Sterimol/B4: 8.60032	Sterimol/L: 14.09

Surface and Volume Properties
Accessible surface: 551.99	Positive charged surface: 284.895	Negative charged surface: 267.095	Volume: 337.625
Hydrophobic surface: 500.048	Hydrophilic surface: 51.942

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00778483
CHEMBRIDGE-ZINC04702213