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MMsINC code: MMs01757156

Type: Ionized
Formula: C₁₉H₁₄ClN₂O₄-

SMILES:

ClC1=C(Nc2cc(ccc2)C(=O)[O-])C(=O)N(C1=O)c1ccc(cc1)CC

InChI:

InChI=1/C19H15ClN2O4/c1-2-11-6-8-14(9-7-11)22-17(23)15(20)16(18(22)24)21-13-5-3-4-12(10-13)19(25)26/h3-10,21H,2H2,1H3,(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4775 kcal/mol

Physical Properties
Molecular Weight: 369.784 g/mol	logS: -6.22912	SlogP: 2.15707	Reactive groups: 1

Topological Properties
Globularity: 0.033204	Sterimol/B1: 2.58126	Sterimol/B2: 2.9207	Sterimol/B3: 4.41514
Sterimol/B4: 7.95101	Sterimol/L: 18.3858

Surface and Volume Properties
Accessible surface: 609.792	Positive charged surface: 287.194	Negative charged surface: 322.598	Volume: 325
Hydrophobic surface: 426.605	Hydrophilic surface: 183.187

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01757155
IBS-ZINC00703396