MMsINC Database Search


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MMsINC code: MMs03400547

Type: Neutral
Formula: C₁₆H₂₁Cl₃O₄

SMILES:

Clc1cc(Cl)c(Cl)cc1OC(C(OCC(OCCCC)C)=O)C

InChI:

InChI=1/C16H21Cl3O4/c1-4-5-6-21-10(2)9-22-16(20)11(3)23-15-8-13(18)12(17)7-14(15)19/h7-8,10-11H,4-6,9H2,1-3H3/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0158 kcal/mol

Physical Properties
Molecular Weight: 383.699 g/mol	logS: -5.88756	SlogP: 5.1625	Reactive groups: 0

Topological Properties
Globularity: 0.0650622	Sterimol/B1: 2.56024	Sterimol/B2: 4.29782	Sterimol/B3: 4.48268
Sterimol/B4: 7.85394	Sterimol/L: 18.4985

Surface and Volume Properties
Accessible surface: 662.609	Positive charged surface: 347.401	Negative charged surface: 315.208	Volume: 338.25
Hydrophobic surface: 560.976	Hydrophilic surface: 101.633

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

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Ions/Tautomers related molecules: no related molecules available.