MMsINC Database Search


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MMsINC code: MMs01429856

Type: Neutral
Formula: C₁₇H₁₇Cl₂NO₂

SMILES:

Clc1cc(ccc1Cl)CC(=O)NC(C)c1ccccc1OC

InChI:

InChI=1/C17H17Cl2NO2/c1-11(13-5-3-4-6-16(13)22-2)20-17(21)10-12-7-8-14(18)15(19)9-12/h3-9,11H,10H2,1-2H3,(H,20,21)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3238 kcal/mol

Physical Properties
Molecular Weight: 338.234 g/mol	logS: -5.20655	SlogP: 4.51737	Reactive groups: 0

Topological Properties
Globularity: 0.0983426	Sterimol/B1: 1.969	Sterimol/B2: 4.85638	Sterimol/B3: 5.10049
Sterimol/B4: 7.14828	Sterimol/L: 16.8296

Surface and Volume Properties
Accessible surface: 590.346	Positive charged surface: 318.311	Negative charged surface: 272.035	Volume: 308.75
Hydrophobic surface: 538.889	Hydrophilic surface: 51.457

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.