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MMsINC code: MMs01782705

Type: Ionized
Formula: C₂₀H₁₅ClFO₅-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9979 kcal/mol

Physical Properties
Molecular Weight: 389.786 g/mol	logS: -5.97867	SlogP: 3.5471	Reactive groups: 0

Topological Properties
Globularity: 0.0440639	Sterimol/B1: 2.07805	Sterimol/B2: 4.18309	Sterimol/B3: 4.42094
Sterimol/B4: 6.63799	Sterimol/L: 19.9041

Surface and Volume Properties
Accessible surface: 622.871	Positive charged surface: 290.747	Negative charged surface: 332.124	Volume: 336.875
Hydrophobic surface: 466.129	Hydrophilic surface: 156.742

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs01782704
IBS-ZINC02092720