MMsINC Database Search


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MMsINC code: MMs02619128

Type: Ionized
Formula: C₁₅H₂₂NO₄+

SMILES:

O1CC[NH+](CC1)Cc1cc(ccc1OC)CC(OC)=O

InChI:

InChI=1/C15H21NO4/c1-18-14-4-3-12(10-15(17)19-2)9-13(14)11-16-5-7-20-8-6-16/h3-4,9H,5-8,10-11H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5654 kcal/mol

Physical Properties
Molecular Weight: 280.344 g/mol	logS: -2.017	SlogP: 0.09217	Reactive groups: 1

Topological Properties
Globularity: 0.0959933	Sterimol/B1: 1.99007	Sterimol/B2: 2.8013	Sterimol/B3: 4.98606
Sterimol/B4: 7.27376	Sterimol/L: 15.8171

Surface and Volume Properties
Accessible surface: 539.477	Positive charged surface: 454.598	Negative charged surface: 84.879	Volume: 282.625
Hydrophobic surface: 467.114	Hydrophilic surface: 72.363

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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

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Parent related molecule:

MMs02619127
PHARMEK-ZINC01251870