MMsINC Database Search


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MMsINC code: MMs02326128

Type: Ionized
Formula: C₁₂H₁₈Cl₂NO+

SMILES:

ClCC[NH+](Cc1ccc(OC)cc1)CCCl

InChI:

InChI=1/C12H17Cl2NO/c1-16-12-4-2-11(3-5-12)10-15(8-6-13)9-7-14/h2-5H,6-10H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9854 kcal/mol

Physical Properties
Molecular Weight: 263.188 g/mol	logS: -2.81288	SlogP: 1.8241	Reactive groups: 1

Topological Properties
Globularity: 0.14238	Sterimol/B1: 2.81373	Sterimol/B2: 4.3274	Sterimol/B3: 4.68185
Sterimol/B4: 6.20813	Sterimol/L: 14.7902

Surface and Volume Properties
Accessible surface: 502.51	Positive charged surface: 293.421	Negative charged surface: 209.09	Volume: 253.125
Hydrophobic surface: 336.164	Hydrophilic surface: 166.346

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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:

MMs02326127
NCID-ZINC01695082