MMsINC Database Search


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MMsINC code: MMs00054506

Type: Neutral
Formula: C₁₃H₁₇Cl₂NO

SMILES:

Clc1ccccc1CCNC(=O)C(CCl)(C)C

InChI:

InChI=1/C13H17Cl2NO/c1-13(2,9-14)12(17)16-8-7-10-5-3-4-6-11(10)15/h3-6H,7-9H2,1-2H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4177 kcal/mol

Physical Properties
Molecular Weight: 274.191 g/mol	logS: -3.37751	SlogP: 3.26367	Reactive groups: 1

Topological Properties
Globularity: 0.0720063	Sterimol/B1: 2.31423	Sterimol/B2: 2.8594	Sterimol/B3: 3.99003
Sterimol/B4: 6.00838	Sterimol/L: 16.0249

Surface and Volume Properties
Accessible surface: 498.307	Positive charged surface: 250.765	Negative charged surface: 247.542	Volume: 256
Hydrophobic surface: 376.199	Hydrophilic surface: 122.108

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.