MMsINC Database Search


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MMsINC code: MMs01949311

Type: Tautomer
Formula: C₁₇H₁₀ClFO₄

SMILES:

Clc1ccc(cc1)C(=O)C1C(=O)C(OC1c1ccc(F)cc1)=O

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/h1-8,13,16H/t13-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3507 kcal/mol

Physical Properties
Molecular Weight: 332.714 g/mol	logS: -5.1318	SlogP: 3.2407	Reactive groups: 0

Topological Properties
Globularity: 0.257056	Sterimol/B1: 2.25987	Sterimol/B2: 4.68169	Sterimol/B3: 5.38344
Sterimol/B4: 5.88976	Sterimol/L: 14.1504

Surface and Volume Properties
Accessible surface: 486.1	Positive charged surface: 195.509	Negative charged surface: 290.591	Volume: 273.5
Hydrophobic surface: 356.577	Hydrophilic surface: 129.523

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

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:

MMs01949310
IBS-ZINC05453212