MMsINC Database Search


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MMsINC code: MMs00600855

Type: Neutral
Formula: C₁₇H₁₇Cl₂NO₂

SMILES:

Clc1cc(Cl)ccc1OC(C(=O)NC(C)c1ccccc1)C

InChI:

InChI=1/C17H17Cl2NO2/c1-11(13-6-4-3-5-7-13)20-17(21)12(2)22-16-9-8-14(18)10-15(16)19/h3-12H,1-2H3,(H,20,21)/t11-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5662 kcal/mol

Physical Properties
Molecular Weight: 338.234 g/mol	logS: -5.49873	SlogP: 4.7336	Reactive groups: 0

Topological Properties
Globularity: 0.0882714	Sterimol/B1: 2.47662	Sterimol/B2: 3.02387	Sterimol/B3: 4.68323
Sterimol/B4: 6.35979	Sterimol/L: 17.2266

Surface and Volume Properties
Accessible surface: 585.133	Positive charged surface: 266.676	Negative charged surface: 318.458	Volume: 309.75
Hydrophobic surface: 514.393	Hydrophilic surface: 70.74

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.