MMsINC Database Search


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MMsINC code: MMs03471553

Type: Ionized
Formula: C₁₇H₂₅ClNO₃+

SMILES:

Clc1ccc(cc1)C1(O)CC[NH+](CC1)CC(O)COCC=C

InChI:

InChI=1/C17H24ClNO3/c1-2-11-22-13-16(20)12-19-9-7-17(21,8-10-19)14-3-5-15(18)6-4-14/h2-6,16,20-21H,1,7-13H2/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0763 kcal/mol

Physical Properties
Molecular Weight: 326.844 g/mol	logS: -2.7524	SlogP: 1.0813	Reactive groups: 0

Topological Properties
Globularity: 0.0674528	Sterimol/B1: 2.79648	Sterimol/B2: 3.05606	Sterimol/B3: 4.29749
Sterimol/B4: 5.95619	Sterimol/L: 19.9097

Surface and Volume Properties
Accessible surface: 610.056	Positive charged surface: 399.498	Negative charged surface: 210.557	Volume: 321.375
Hydrophobic surface: 469.857	Hydrophilic surface: 140.199

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs03471552
PUBCHEM-ZINC05976094