MMsINC Database Search


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MMsINC code: MMs02311396

Type: Ionized
Formula: C₁₄H₁₈Cl₂NO₂-

SMILES:

ClCCN(CCCl)c1ccccc1CCCC(=O)[O-]

InChI:

InChI=1/C14H19Cl2NO2/c15-8-10-17(11-9-16)13-6-2-1-4-12(13)5-3-7-14(18)19/h1-2,4,6H,3,5,7-11H2,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5475 kcal/mol

Physical Properties
Molecular Weight: 303.209 g/mol	logS: -3.21786	SlogP: 2.04317	Reactive groups: 1

Topological Properties
Globularity: 0.255541	Sterimol/B1: 2.56782	Sterimol/B2: 4.29741	Sterimol/B3: 4.87547
Sterimol/B4: 8.706	Sterimol/L: 12.5328

Surface and Volume Properties
Accessible surface: 519.937	Positive charged surface: 241.241	Negative charged surface: 278.695	Volume: 283.625
Hydrophobic surface: 279.749	Hydrophilic surface: 240.188

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02311395
NCID-ZINC01676164