MMsINC Database Search


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MMsINC code: MMs01263341

Type: Neutral
Formula: C₁₆H₁₅Cl₂NO

SMILES:

Clc1cc(ccc1Cl)CC(=O)NC(C)c1ccccc1

InChI:

InChI=1/C16H15Cl2NO/c1-11(13-5-3-2-4-6-13)19-16(20)10-12-7-8-14(17)15(18)9-12/h2-9,11H,10H2,1H3,(H,19,20)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1429 kcal/mol

Physical Properties
Molecular Weight: 308.208 g/mol	logS: -5.15617	SlogP: 4.50877	Reactive groups: 0

Topological Properties
Globularity: 0.0897134	Sterimol/B1: 1.97722	Sterimol/B2: 2.81508	Sterimol/B3: 4.78785
Sterimol/B4: 7.06964	Sterimol/L: 17.1627

Surface and Volume Properties
Accessible surface: 550.388	Positive charged surface: 261.549	Negative charged surface: 288.839	Volume: 282.625
Hydrophobic surface: 500.572	Hydrophilic surface: 49.816

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