MMsINC Database Search


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MMsINC code: MMs02916613

Type: Neutral
Formula: C₂₀H₂₁Cl₂NO₂

SMILES:

Clc1ccc(Cl)cc1OCc1ccc(cc1)C(=O)NC1CCCCC1

InChI:

InChI=1/C20H21Cl2NO2/c21-16-10-11-18(22)19(12-16)25-13-14-6-8-15(9-7-14)20(24)23-17-4-2-1-3-5-17/h6-12,17H,1-5,13H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6534 kcal/mol

Physical Properties
Molecular Weight: 378.299 g/mol	logS: -6.28901	SlogP: 5.9013	Reactive groups: 0

Topological Properties
Globularity: 0.0355598	Sterimol/B1: 2.097	Sterimol/B2: 2.94065	Sterimol/B3: 4.92169
Sterimol/B4: 5.97329	Sterimol/L: 20.5323

Surface and Volume Properties
Accessible surface: 652.42	Positive charged surface: 345.184	Negative charged surface: 307.236	Volume: 347.625
Hydrophobic surface: 613.363	Hydrophilic surface: 39.057

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.