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MMsINC code: MMs02156139

Type: Ionized
Formula: C₁₃H₉Cl₂N₂O₄-

SMILES:

Clc1cccc(Cl)c1-c1noc(C)c1C(=O)NCC(=O)[O-]

InChI:

InChI=1/C13H10Cl2N2O4/c1-6-10(13(20)16-5-9(18)19)12(17-21-6)11-7(14)3-2-4-8(11)15/h2-4H,5H2,1H3,(H,16,20)(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.1386 kcal/mol

Physical Properties
Molecular Weight: 328.131 g/mol	logS: -4.6108	SlogP: 1.43652	Reactive groups: 0

Topological Properties
Globularity: 0.171358	Sterimol/B1: 4.0008	Sterimol/B2: 4.71114	Sterimol/B3: 4.84875
Sterimol/B4: 6.78454	Sterimol/L: 12.5719

Surface and Volume Properties
Accessible surface: 489.262	Positive charged surface: 196.276	Negative charged surface: 292.986	Volume: 262.375
Hydrophobic surface: 362.852	Hydrophilic surface: 126.41

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:

MMs02156138
MAYBRIDGE-ZINC01045767