MMsINC Database Search


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MMsINC code: MMs00967454

Type: Ionized
Formula: C₁₇H₁₁ClFN₂O₃-

SMILES:

Clc1cc2c([nH]c(C(=O)[O-])c2CC(=O)Nc2ccccc2F)cc1

InChI:

InChI=1/C17H12ClFN2O3/c18-9-5-6-13-10(7-9)11(16(21-13)17(23)24)8-15(22)20-14-4-2-1-3-12(14)19/h1-7,21H,8H2,(H,20,22)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.4632 kcal/mol

Physical Properties
Molecular Weight: 345.737 g/mol	logS: -5.11828	SlogP: 2.50507	Reactive groups: 0

Topological Properties
Globularity: 0.081721	Sterimol/B1: 2.47964	Sterimol/B2: 3.62223	Sterimol/B3: 4.8169
Sterimol/B4: 7.25743	Sterimol/L: 15.4875

Surface and Volume Properties
Accessible surface: 534.058	Positive charged surface: 234.933	Negative charged surface: 294.026	Volume: 290.375
Hydrophobic surface: 417.162	Hydrophilic surface: 116.896

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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

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Parent related molecule:

MMs00967453
CHEMDIV-ZINC04920264