MMsINC Database Search


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MMsINC code: MMs03457568

Type: Neutral
Formula: C₁₇H₁₇Cl₂NO₂

SMILES:

Clc1cc(Cl)ccc1C(=O)Nc1ccc(OCCCC)cc1

InChI:

InChI=1/C17H17Cl2NO2/c1-2-3-10-22-14-7-5-13(6-8-14)20-17(21)15-9-4-12(18)11-16(15)19/h4-9,11H,2-3,10H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1164 kcal/mol

Physical Properties
Molecular Weight: 338.234 g/mol	logS: -5.91803	SlogP: 5.4246	Reactive groups: 0

Topological Properties
Globularity: 0.0134928	Sterimol/B1: 2.64163	Sterimol/B2: 3.20756	Sterimol/B3: 4.23192
Sterimol/B4: 5.36609	Sterimol/L: 20.6566

Surface and Volume Properties
Accessible surface: 598.01	Positive charged surface: 312.353	Negative charged surface: 285.658	Volume: 308.25
Hydrophobic surface: 540.58	Hydrophilic surface: 57.43

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.