MMsINC Database Search


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MMsINC code: MMs00591368

Type: Neutral
Formula: C₁₆H₁₅Cl₂NO₂

SMILES:

Clc1cc(Cl)ccc1C(=O)Nc1ccc(OC(C)C)cc1

InChI:

InChI=1/C16H15Cl2NO2/c1-10(2)21-13-6-4-12(5-7-13)19-16(20)14-8-3-11(17)9-15(14)18/h3-10H,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2194 kcal/mol

Physical Properties
Molecular Weight: 324.207 g/mol	logS: -5.52825	SlogP: 5.0329	Reactive groups: 0

Topological Properties
Globularity: 0.0228675	Sterimol/B1: 2.19037	Sterimol/B2: 3.79984	Sterimol/B3: 4.23688
Sterimol/B4: 4.6243	Sterimol/L: 18.4373

Surface and Volume Properties
Accessible surface: 554.832	Positive charged surface: 266.075	Negative charged surface: 288.757	Volume: 292.75
Hydrophobic surface: 480.489	Hydrophilic surface: 74.343

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.