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MMsINC code: MMs02842608

Type: Ionized
Formula: C₁₄H₁₆Cl₂NO₄-

SMILES:

Clc1cc(Cl)ccc1OCC(=O)NC(C(CC)C)C(=O)[O-]

InChI:

InChI=1/C14H17Cl2NO4/c1-3-8(2)13(14(19)20)17-12(18)7-21-11-5-4-9(15)6-10(11)16/h4-6,8,13H,3,7H2,1-2H3,(H,17,18)(H,19,20)/p-1/t8-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4319 kcal/mol

Physical Properties
Molecular Weight: 333.191 g/mol	logS: -4.57867	SlogP: 1.653	Reactive groups: 0

Topological Properties
Globularity: 0.0554171	Sterimol/B1: 3.29147	Sterimol/B2: 3.32202	Sterimol/B3: 3.85295
Sterimol/B4: 6.63675	Sterimol/L: 17.601

Surface and Volume Properties
Accessible surface: 569.916	Positive charged surface: 264.33	Negative charged surface: 305.587	Volume: 291.125
Hydrophobic surface: 417.286	Hydrophilic surface: 152.63

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

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:

MMs02842607
PUBCHEM-ZINC02000277