MMsINC Database Search


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MMsINC code: MMs01373783

Type: Neutral
Formula: C₁₉H₂₁Cl₂NO₂

SMILES:

Clc1cc(Cl)ccc1C(NC(=O)C(Oc1cc(cc(c1)C)C)C)C

InChI:

InChI=1/C19H21Cl2NO2/c1-11-7-12(2)9-16(8-11)24-14(4)19(23)22-13(3)17-6-5-15(20)10-18(17)21/h5-10,13-14H,1-4H3,(H,22,23)/t13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3299 kcal/mol

Physical Properties
Molecular Weight: 366.288 g/mol	logS: -6.44657	SlogP: 5.35044	Reactive groups: 0

Topological Properties
Globularity: 0.064693	Sterimol/B1: 1.969	Sterimol/B2: 3.87086	Sterimol/B3: 4.06832
Sterimol/B4: 7.14519	Sterimol/L: 18.2642

Surface and Volume Properties
Accessible surface: 634.971	Positive charged surface: 309.544	Negative charged surface: 325.427	Volume: 343
Hydrophobic surface: 561.061	Hydrophilic surface: 73.91

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.