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MMsINC code: MMs00838577

Type: Neutral
Formula: C₁₇H₁₂ClFN₂O₃

SMILES:

Clc1cc(F)ccc1NC(=O)Cc1c2c([nH]c1C(O)=O)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2031 kcal/mol

Physical Properties
Molecular Weight: 346.745 g/mol	logS: -4.85783	SlogP: 3.83977	Reactive groups: 0

Topological Properties
Globularity: 0.127234	Sterimol/B1: 2.54483	Sterimol/B2: 4.26503	Sterimol/B3: 4.47383
Sterimol/B4: 9.04479	Sterimol/L: 14.6484

Surface and Volume Properties
Accessible surface: 554.986	Positive charged surface: 265.21	Negative charged surface: 286.445	Volume: 292
Hydrophobic surface: 417.436	Hydrophilic surface: 137.55

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00838578
CHEMDIV-ZINC00201503