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MMsINC code: MMs01782704

Type: Neutral
Formula: C₂₀H₁₆ClFO₅

SMILES:

Clc1cccc(F)c1COc1cc2OC(=O)C(CCC(O)=O)=C(c2cc1)C

InChI:

InChI=1/C20H16ClFO5/c1-11-13-6-5-12(26-10-15-16(21)3-2-4-17(15)22)9-18(13)27-20(25)14(11)7-8-19(23)24/h2-6,9H,7-8,10H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5371 kcal/mol

Physical Properties
Molecular Weight: 390.794 g/mol	logS: -5.71822	SlogP: 4.8818	Reactive groups: 0

Topological Properties
Globularity: 0.0439668	Sterimol/B1: 2.174	Sterimol/B2: 4.09924	Sterimol/B3: 4.38999
Sterimol/B4: 6.37716	Sterimol/L: 20.3922

Surface and Volume Properties
Accessible surface: 627.518	Positive charged surface: 300.878	Negative charged surface: 326.64	Volume: 334.125
Hydrophobic surface: 465.939	Hydrophilic surface: 161.579

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

MMs01782705
IBS-ZINC02092720