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MMsINC code: MMs00919248

Type: Neutral
Formula: C₁₈H₁₅ClN₂O₄

SMILES:

Clc1cc(NC(=O)Cc2c3c([nH]c2C(O)=O)cccc3)c(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0766 kcal/mol

Physical Properties
Molecular Weight: 358.781 g/mol	logS: -4.61323	SlogP: 3.70927	Reactive groups: 0

Topological Properties
Globularity: 0.125155	Sterimol/B1: 2.45536	Sterimol/B2: 3.76296	Sterimol/B3: 6.73605
Sterimol/B4: 7.65287	Sterimol/L: 15.0312

Surface and Volume Properties
Accessible surface: 588.195	Positive charged surface: 334.449	Negative charged surface: 250.613	Volume: 314.75
Hydrophobic surface: 440.81	Hydrophilic surface: 147.385

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs00919249
CHEMDIV-ZINC03906681