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MMsINC code: MMs00967432

Type: Ionized
Formula: C₁₇H₁₁ClFN₂O₃-

SMILES:

Clc1cc2c([nH]c(C(=O)[O-])c2CC(=O)Nc2ccc(F)cc2)cc1

InChI:

InChI=1/C17H12ClFN2O3/c18-9-1-6-14-12(7-9)13(16(21-14)17(23)24)8-15(22)20-11-4-2-10(19)3-5-11/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)=18.1675 kcal/mol

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

Topological Properties
Globularity: 0.0759179	Sterimol/B1: 3.04761	Sterimol/B2: 3.82343	Sterimol/B3: 4.18226
Sterimol/B4: 7.09537	Sterimol/L: 15.7856

Surface and Volume Properties
Accessible surface: 542.399	Positive charged surface: 229.667	Negative charged surface: 307.884	Volume: 291
Hydrophobic surface: 420.128	Hydrophilic surface: 122.271

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:

MMs00967431
CHEMDIV-ZINC04920224