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MMsINC code: MMs02307920

Type: Ionized
Formula: C₁₃H₁₂Cl₂NO₄-

SMILES:

Clc1cc(Cl)ccc1C(=O)CCC(NC(=O)C)C(=O)[O-]

InChI:

InChI=1/C13H13Cl2NO4/c1-7(17)16-11(13(19)20)4-5-12(18)9-3-2-8(14)6-10(9)15/h2-3,6,11H,4-5H2,1H3,(H,16,17)(H,19,20)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1178 kcal/mol

Physical Properties
Molecular Weight: 317.148 g/mol	logS: -3.67828	SlogP: 1.2109	Reactive groups: 0

Topological Properties
Globularity: 0.0678615	Sterimol/B1: 3.23534	Sterimol/B2: 3.38582	Sterimol/B3: 4.13296
Sterimol/B4: 6.85321	Sterimol/L: 15.4023

Surface and Volume Properties
Accessible surface: 520.199	Positive charged surface: 208.089	Negative charged surface: 312.11	Volume: 265.5
Hydrophobic surface: 363.225	Hydrophilic surface: 156.974

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02307919
NCID-ZINC01671826