MMsINC Database Search


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MMsINC code: MMs01276741

Type: Neutral
Formula: C₂₃H₂₀FNO₅

SMILES:

Fc1ccc(cc1)COc1ccccc1C(OCC(=O)Nc1ccc(OC)cc1)=O

InChI:

InChI=1/C23H20FNO5/c1-28-19-12-10-18(11-13-19)25-22(26)15-30-23(27)20-4-2-3-5-21(20)29-14-16-6-8-17(24)9-7-16/h2-13H,14-15H2,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.497 kcal/mol

Physical Properties
Molecular Weight: 409.413 g/mol	logS: -5.92668	SlogP: 4.4752	Reactive groups: 0

Topological Properties
Globularity: 0.0241722	Sterimol/B1: 3.33748	Sterimol/B2: 4.01678	Sterimol/B3: 5.6957
Sterimol/B4: 7.42647	Sterimol/L: 20.9243

Surface and Volume Properties
Accessible surface: 710.869	Positive charged surface: 437.763	Negative charged surface: 273.106	Volume: 378
Hydrophobic surface: 618.578	Hydrophilic surface: 92.291

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.