MMsINC Database Search


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MMsINC code: MMs00720630

Type: Ionized
Formula: C₁₂H₁₈Cl₂NO+

SMILES:

Clc1ccc(Cl)cc1OCC[NH2+]C(CC)C

InChI:

InChI=1/C12H17Cl2NO/c1-3-9(2)15-6-7-16-12-8-10(13)4-5-11(12)14/h4-5,8-9,15H,3,6-7H2,1-2H3/p+1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5711 kcal/mol

Physical Properties
Molecular Weight: 263.188 g/mol	logS: -3.50258	SlogP: 2.7341	Reactive groups: 0

Topological Properties
Globularity: 0.0983147	Sterimol/B1: 2.29971	Sterimol/B2: 2.49168	Sterimol/B3: 4.83679
Sterimol/B4: 5.85081	Sterimol/L: 14.1014

Surface and Volume Properties
Accessible surface: 482.754	Positive charged surface: 276.692	Negative charged surface: 206.062	Volume: 253.125
Hydrophobic surface: 428.681	Hydrophilic surface: 54.073

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

search links for this molecule:

Parent related molecule:

MMs00720629
CHEMBRIDGE-ZINC02824860