MMsINC Database Search


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MMsINC code: MMs02851996

Type: Ionized
Formula: C₁₁H₁₆Cl₂NO+

SMILES:

Clc1cccc(Cl)c1OC(C[NH+](C)C)C

InChI:

InChI=1/C11H15Cl2NO/c1-8(7-14(2)3)15-11-9(12)5-4-6-10(11)13/h4-6,8H,7H2,1-3H3/p+1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6761 kcal/mol

Physical Properties
Molecular Weight: 249.161 g/mol	logS: -3.10455	SlogP: 1.9052	Reactive groups: 0

Topological Properties
Globularity: 0.130937	Sterimol/B1: 2.20236	Sterimol/B2: 2.32108	Sterimol/B3: 4.64386
Sterimol/B4: 6.74562	Sterimol/L: 12.422

Surface and Volume Properties
Accessible surface: 443.48	Positive charged surface: 276.976	Negative charged surface: 166.504	Volume: 236.125
Hydrophobic surface: 379.847	Hydrophilic surface: 63.633

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

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:

MMs02851995
PUBCHEM-ZINC02015709