MMsINC Database Search


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MMsINC code: MMs00702312

Type: Neutral
Formula: C₁₈H₁₉Cl₂NO₂

SMILES:

Clc1cc(Cl)ccc1OCCCC(=O)NC(C)c1ccccc1

InChI:

InChI=1/C18H19Cl2NO2/c1-13(14-6-3-2-4-7-14)21-18(22)8-5-11-23-17-10-9-15(19)12-16(17)20/h2-4,6-7,9-10,12-13H,5,8,11H2,1H3,(H,21,22)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4124 kcal/mol

Physical Properties
Molecular Weight: 352.261 g/mol	logS: -5.25521	SlogP: 5.1253	Reactive groups: 0

Topological Properties
Globularity: 0.0324073	Sterimol/B1: 2.2927	Sterimol/B2: 3.00661	Sterimol/B3: 5.00287
Sterimol/B4: 6.16742	Sterimol/L: 20.2334

Surface and Volume Properties
Accessible surface: 639.317	Positive charged surface: 323.159	Negative charged surface: 316.158	Volume: 327.5
Hydrophobic surface: 582.567	Hydrophilic surface: 56.75

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.