MMsINC Database Search


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MMsINC code: MMs00605783

Type: Neutral
Formula: C₁₇H₁₇Cl₂NO₂

SMILES:

Clc1cc(cc(Cl)c1OC)C(=O)Nc1ccccc1C(C)C

InChI:

InChI=1/C17H17Cl2NO2/c1-10(2)12-6-4-5-7-15(12)20-17(21)11-8-13(18)16(22-3)14(19)9-11/h4-10H,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8681 kcal/mol

Physical Properties
Molecular Weight: 338.234 g/mol	logS: -6.06474	SlogP: 5.3777	Reactive groups: 0

Topological Properties
Globularity: 0.0484033	Sterimol/B1: 2.40333	Sterimol/B2: 2.58011	Sterimol/B3: 4.7952
Sterimol/B4: 7.50013	Sterimol/L: 15.9273

Surface and Volume Properties
Accessible surface: 568.416	Positive charged surface: 291.234	Negative charged surface: 277.182	Volume: 309.5
Hydrophobic surface: 488.408	Hydrophilic surface: 80.008

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.