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MMsINC code: MMs00967458

Type: Ionized
Formula: C₁₈H₁₄ClN₂O₄-

SMILES:

Clc1cc2c([nH]c(C(=O)[O-])c2CC(=O)Nc2cc(OC)ccc2)cc1

InChI:

InChI=1/C18H15ClN2O4/c1-25-12-4-2-3-11(8-12)20-16(22)9-14-13-7-10(19)5-6-15(13)21-17(14)18(23)24/h2-8,21H,9H2,1H3,(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)=29.2492 kcal/mol

Physical Properties
Molecular Weight: 357.773 g/mol	logS: -4.87368	SlogP: 2.37457	Reactive groups: 0

Topological Properties
Globularity: 0.0679465	Sterimol/B1: 2.76934	Sterimol/B2: 4.23338	Sterimol/B3: 4.81386
Sterimol/B4: 5.94103	Sterimol/L: 16.8433

Surface and Volume Properties
Accessible surface: 570.955	Positive charged surface: 293.943	Negative charged surface: 272.202	Volume: 312.5
Hydrophobic surface: 442.205	Hydrophilic surface: 128.75

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

MMs00967457
CHEMDIV-ZINC04920271