MMsINC Database Search


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MMsINC code: MMs01668021

Type: Neutral
Formula: C₁₉H₁₆Cl₂N₂O₃

SMILES:

Clc1ccc(Cl)cc1NC(=O)COC(=O)CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H16Cl2N2O3/c20-13-6-7-15(21)17(9-13)23-18(24)11-26-19(25)8-5-12-10-22-16-4-2-1-3-14(12)16/h1-4,6-7,9-10,22H,5,8,11H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2909 kcal/mol

Physical Properties
Molecular Weight: 391.254 g/mol	logS: -5.46491	SlogP: 4.58917	Reactive groups: 1

Topological Properties
Globularity: 0.0587589	Sterimol/B1: 2.28001	Sterimol/B2: 3.5299	Sterimol/B3: 6.24456
Sterimol/B4: 6.55085	Sterimol/L: 19.3903

Surface and Volume Properties
Accessible surface: 658.922	Positive charged surface: 317.906	Negative charged surface: 336.046	Volume: 342.875
Hydrophobic surface: 530.498	Hydrophilic surface: 128.424

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.