MMsINC Database Search


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MMsINC code: MMs00739587

Type: Ionized
Formula: C₁₃H₂₀Cl₂NO+

SMILES:

Clc1cccc(Cl)c1OCCC[NH2+]C(C)(C)C

InChI:

InChI=1/C13H19Cl2NO/c1-13(2,3)16-8-5-9-17-12-10(14)6-4-7-11(12)15/h4,6-7,16H,5,8-9H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9074 kcal/mol

Physical Properties
Molecular Weight: 277.215 g/mol	logS: -3.82979	SlogP: 3.1242	Reactive groups: 0

Topological Properties
Globularity: 0.0592987	Sterimol/B1: 2.31968	Sterimol/B2: 3.49943	Sterimol/B3: 4.03522
Sterimol/B4: 6.04947	Sterimol/L: 16.0089

Surface and Volume Properties
Accessible surface: 523.949	Positive charged surface: 299.72	Negative charged surface: 224.228	Volume: 271.375
Hydrophobic surface: 452.08	Hydrophilic surface: 71.869

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

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Parent related molecule:

MMs00739586
CHEMBRIDGE-ZINC02902938