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MMsINC code: MMs01646478

Type: Neutral
Formula: C₁₇H₁₂Cl₂N₂O₃

SMILES:

Clc1cc(Cl)cc(C(OCC(=O)c2c3c([nH]c2)cccc3)=O)c1N

InChI:

InChI=1/C17H12Cl2N2O3/c18-9-5-11(16(20)13(19)6-9)17(23)24-8-15(22)12-7-21-14-4-2-1-3-10(12)14/h1-7,21H,8,20H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2964 kcal/mol

Physical Properties
Molecular Weight: 363.2 g/mol	logS: -5.34522	SlogP: 4.0966	Reactive groups: 0

Topological Properties
Globularity: 0.00259204	Sterimol/B1: 2.19962	Sterimol/B2: 2.54976	Sterimol/B3: 3.9654
Sterimol/B4: 6.09267	Sterimol/L: 18.5952

Surface and Volume Properties
Accessible surface: 582.091	Positive charged surface: 256.413	Negative charged surface: 320.114	Volume: 305.25
Hydrophobic surface: 434.145	Hydrophilic surface: 147.946

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: no related molecules available.