MMsINC Database Search


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MMsINC code: MMs03460920

Type: Ionized
Formula: C₁₆H₁₉ClNO+

SMILES:

Clc1ccc(cc1)C(O)(C[NH+](C)C)c1ccccc1

InChI:

InChI=1/C16H18ClNO/c1-18(2)12-16(19,13-6-4-3-5-7-13)14-8-10-15(17)11-9-14/h3-11,19H,12H2,1-2H3/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2725 kcal/mol

Physical Properties
Molecular Weight: 276.787 g/mol	logS: -3.53159	SlogP: 2.0319	Reactive groups: 0

Topological Properties
Globularity: 0.253873	Sterimol/B1: 2.36756	Sterimol/B2: 3.05231	Sterimol/B3: 5.40726
Sterimol/B4: 8.7669	Sterimol/L: 12.5089

Surface and Volume Properties
Accessible surface: 509.909	Positive charged surface: 322.019	Negative charged surface: 187.89	Volume: 282.625
Hydrophobic surface: 441.712	Hydrophilic surface: 68.197

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03460919
PUBCHEM-ZINC05958066