MMsINC Database Search


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MMsINC code: MMs01949310

Type: Neutral
Formula: C₁₇H₁₀ClFO₄

SMILES:

Clc1ccc(cc1)C(=O)C=1C(OC(=O)C=1O)c1ccc(F)cc1

InChI:

InChI=1/C17H10ClFO4/c18-11-5-1-9(2-6-11)14(20)13-15(21)17(22)23-16(13)10-3-7-12(19)8-4-10/h1-8,16,21H/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0349 kcal/mol

Physical Properties
Molecular Weight: 332.714 g/mol	logS: -5.23346	SlogP: 3.8675	Reactive groups: 1

Topological Properties
Globularity: 0.156844	Sterimol/B1: 2.89282	Sterimol/B2: 3.54868	Sterimol/B3: 4.80043
Sterimol/B4: 7.46299	Sterimol/L: 14.3445

Surface and Volume Properties
Accessible surface: 520.922	Positive charged surface: 206.638	Negative charged surface: 314.284	Volume: 279.25
Hydrophobic surface: 385.228	Hydrophilic surface: 135.694

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01949311
IBS-ZINC05453212