MMsINC Database Search


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MMsINC code: MMs01115525

Type: Neutral
Formula: C₂₀H₁₇Cl₂NO₂

SMILES:

Clc1c2nc(cc(c2ccc1)C(OCC(C)C)=O)-c1ccc(Cl)cc1

InChI:

InChI=1/C20H17Cl2NO2/c1-12(2)11-25-20(24)16-10-18(13-6-8-14(21)9-7-13)23-19-15(16)4-3-5-17(19)22/h3-10,12H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2301 kcal/mol

Physical Properties
Molecular Weight: 374.267 g/mol	logS: -6.94966	SlogP: 6.0214	Reactive groups: 0

Topological Properties
Globularity: 0.0213653	Sterimol/B1: 2.38664	Sterimol/B2: 3.68806	Sterimol/B3: 5.94018
Sterimol/B4: 8.92116	Sterimol/L: 15.0618

Surface and Volume Properties
Accessible surface: 621.573	Positive charged surface: 292.799	Negative charged surface: 317.67	Volume: 339.875
Hydrophobic surface: 531.713	Hydrophilic surface: 89.86

Pharmacophoric Properties
Hydrogen bond donors: 0	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.