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MMsINC code: MMs00539002

Type: Neutral
Formula: C₁₈H₁₇Cl₂NO₄

SMILES:

Clc1ccc(OCC(=O)NC(CC(O)=O)c2ccc(Cl)cc2)cc1C

InChI:

InChI=1/C18H17Cl2NO4/c1-11-8-14(6-7-15(11)20)25-10-17(22)21-16(9-18(23)24)12-2-4-13(19)5-3-12/h2-8,16H,9-10H2,1H3,(H,21,22)(H,23,24)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1604 kcal/mol

Physical Properties
Molecular Weight: 382.243 g/mol	logS: -4.88254	SlogP: 4.10832	Reactive groups: 0

Topological Properties
Globularity: 0.0818811	Sterimol/B1: 2.46442	Sterimol/B2: 5.12715	Sterimol/B3: 5.41733
Sterimol/B4: 7.58505	Sterimol/L: 16.9136

Surface and Volume Properties
Accessible surface: 636.203	Positive charged surface: 306.174	Negative charged surface: 330.029	Volume: 334.5
Hydrophobic surface: 505.309	Hydrophilic surface: 130.894

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

MMs00539003
CHEMBLOCK-ZINC03626951