MMsINC Database Search


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MMsINC code: MMs02220428

Type: Ionized
Formula: C₁₆H₂₁ClNO₄-

SMILES:

Clc1ccc(OC(C(=O)NCCCCCC(=O)[O-])(C)C)cc1

InChI:

InChI=1/C16H22ClNO4/c1-16(2,22-13-9-7-12(17)8-10-13)15(21)18-11-5-3-4-6-14(19)20/h7-10H,3-6,11H2,1-2H3,(H,18,21)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.542 kcal/mol

Physical Properties
Molecular Weight: 326.8 g/mol	logS: -3.74006	SlogP: 1.9239	Reactive groups: 0

Topological Properties
Globularity: 0.0462101	Sterimol/B1: 1.969	Sterimol/B2: 3.66085	Sterimol/B3: 4.98908
Sterimol/B4: 7.23227	Sterimol/L: 19.2052

Surface and Volume Properties
Accessible surface: 605.245	Positive charged surface: 342.807	Negative charged surface: 262.438	Volume: 309.75
Hydrophobic surface: 448.059	Hydrophilic surface: 157.186

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
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

search links for this molecule:

Parent related molecule:

MMs02220427
NCID-ZINC01557191