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MMsINC code: MMs00915637

Type: Ionized
Formula: C₁₈H₁₃ClFN₂O₃-

SMILES:

Clc1cc(NC(=O)Cc2c3c(n(C)c2C(=O)[O-])cccc3)ccc1F

InChI:

InChI=1/C18H14ClFN2O3/c1-22-15-5-3-2-4-11(15)12(17(22)18(24)25)9-16(23)21-10-6-7-14(20)13(19)8-10/h2-8H,9H2,1H3,(H,21,23)(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.3913 kcal/mol

Physical Properties
Molecular Weight: 359.764 g/mol	logS: -5.01229	SlogP: 2.87467	Reactive groups: 0

Topological Properties
Globularity: 0.101599	Sterimol/B1: 2.52953	Sterimol/B2: 2.62142	Sterimol/B3: 4.80142
Sterimol/B4: 7.66149	Sterimol/L: 15.3182

Surface and Volume Properties
Accessible surface: 553.154	Positive charged surface: 263.081	Negative charged surface: 285.493	Volume: 307.625
Hydrophobic surface: 463.875	Hydrophilic surface: 89.279

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00915636
CHEMDIV-ZINC03660266