MMsINC Database Search


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MMsINC code: MMs00365062

Type: Neutral
Formula: C₁₇H₁₇Cl₂NO₂

SMILES:

Clc1cc(C)c(OCCCC(=O)Nc2cc(Cl)ccc2)cc1

InChI:

InChI=1/C17H17Cl2NO2/c1-12-10-14(19)7-8-16(12)22-9-3-6-17(21)20-15-5-2-4-13(18)11-15/h2,4-5,7-8,10-11H,3,6,9H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6884 kcal/mol

Physical Properties
Molecular Weight: 338.234 g/mol	logS: -5.14443	SlogP: 5.09952	Reactive groups: 0

Topological Properties
Globularity: 0.0145946	Sterimol/B1: 1.96914	Sterimol/B2: 3.0141	Sterimol/B3: 3.03347
Sterimol/B4: 6.70036	Sterimol/L: 20.4457

Surface and Volume Properties
Accessible surface: 607.384	Positive charged surface: 307.641	Negative charged surface: 299.743	Volume: 309.125
Hydrophobic surface: 564.992	Hydrophilic surface: 42.392

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.