MMsINC Database Search


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MMsINC code: MMs00739011

Type: Neutral
Formula: C₁₆H₂₅Cl₂NO

SMILES:

Clc1cccc(Cl)c1OCCCCCCNCCCC

InChI:

InChI=1/C16H25Cl2NO/c1-2-3-11-19-12-6-4-5-7-13-20-16-14(17)9-8-10-15(16)18/h8-10,19H,2-7,11-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.9072 kcal/mol

Physical Properties
Molecular Weight: 318.288 g/mol	logS: -4.52206	SlogP: 5.3223	Reactive groups: 0

Topological Properties
Globularity: 0.0231756	Sterimol/B1: 2.16159	Sterimol/B2: 3.78576	Sterimol/B3: 4.70486
Sterimol/B4: 4.7855	Sterimol/L: 22.1272

Surface and Volume Properties
Accessible surface: 636.43	Positive charged surface: 408.544	Negative charged surface: 227.886	Volume: 319.5
Hydrophobic surface: 588.9	Hydrophilic surface: 47.53

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: 0

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Ions/Tautomers related molecules

MMs00739012
CHEMBRIDGE-ZINC02901026