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MMsINC code: MMs01795302

Type: Neutral
Formula: C₂₁H₁₈F₂O₅

SMILES:

Fc1cc(F)ccc1COc1ccc2c(OC(=O)C(CCC(O)=O)=C2C)c1C

InChI:

InChI=1/C21H18F2O5/c1-11-15-5-7-18(27-10-13-3-4-14(22)9-17(13)23)12(2)20(15)28-21(26)16(11)6-8-19(24)25/h3-5,7,9H,6,8,10H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3552 kcal/mol

Physical Properties
Molecular Weight: 388.366 g/mol	logS: -5.43938	SlogP: 4.67592	Reactive groups: 0

Topological Properties
Globularity: 0.0200049	Sterimol/B1: 2.20444	Sterimol/B2: 2.41469	Sterimol/B3: 3.97104
Sterimol/B4: 6.73747	Sterimol/L: 20.6598

Surface and Volume Properties
Accessible surface: 621.544	Positive charged surface: 327.224	Negative charged surface: 294.32	Volume: 343.125
Hydrophobic surface: 472.316	Hydrophilic surface: 149.228

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01795303
IBS-ZINC02147730