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MMsINC code: MMs01864859

Type: Ionized
Formula: C₁₇H₉ClFO₅-

SMILES:

Clc1cccc(F)c1\C=C/1\Oc2c(ccc(OCC(=O)[O-])c2)C\1=O

InChI:

InChI=1/C17H10ClFO5/c18-12-2-1-3-13(19)11(12)7-15-17(22)10-5-4-9(6-14(10)24-15)23-8-16(20)21/h1-7H,8H2,(H,20,21)/p-1/b15-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.74 kcal/mol

Physical Properties
Molecular Weight: 347.705 g/mol	logS: -5.88443	SlogP: 2.224	Reactive groups: 1

Topological Properties
Globularity: 0.0513943	Sterimol/B1: 3.22783	Sterimol/B2: 3.64131	Sterimol/B3: 4.84864
Sterimol/B4: 4.97579	Sterimol/L: 17.6881

Surface and Volume Properties
Accessible surface: 547.209	Positive charged surface: 244.515	Negative charged surface: 302.694	Volume: 283.625
Hydrophobic surface: 416.664	Hydrophilic surface: 130.545

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:

MMs01864858
IBS-ZINC02439494