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MMsINC code: MMs02288716

Type: Neutral
Formula: C₁₄H₁₇Cl₂NO₄

SMILES:

Clc1cc(Cl)ccc1OCC(=O)NC(CC(C)C)C(O)=O

InChI:

InChI=1/C14H17Cl2NO4/c1-8(2)5-11(14(19)20)17-13(18)7-21-12-4-3-9(15)6-10(12)16/h3-4,6,8,11H,5,7H2,1-2H3,(H,17,18)(H,19,20)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2821 kcal/mol

Physical Properties
Molecular Weight: 334.199 g/mol	logS: -4.63167	SlogP: 2.9877	Reactive groups: 0

Topological Properties
Globularity: 0.0817997	Sterimol/B1: 2.76123	Sterimol/B2: 3.62329	Sterimol/B3: 4.99042
Sterimol/B4: 6.27126	Sterimol/L: 16.8234

Surface and Volume Properties
Accessible surface: 573.615	Positive charged surface: 281.701	Negative charged surface: 291.914	Volume: 288.875
Hydrophobic surface: 402.796	Hydrophilic surface: 170.819

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs02288717
NCID-ZINC01648584