MMsINC Database Search


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MMsINC code: MMs00351774

Type: Ionized
Formula: C₁₅H₂₂NO₃+

SMILES:

O1CC[NH+](CC1)CC(OC(=O)c1cc(ccc1)C)C

InChI:

InChI=1/C15H21NO3/c1-12-4-3-5-14(10-12)15(17)19-13(2)11-16-6-8-18-9-7-16/h3-5,10,13H,6-9,11H2,1-2H3/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8255 kcal/mol

Physical Properties
Molecular Weight: 264.345 g/mol	logS: -2.73272	SlogP: 0.45542	Reactive groups: 0

Topological Properties
Globularity: 0.147373	Sterimol/B1: 3.12254	Sterimol/B2: 3.6452	Sterimol/B3: 5.34068
Sterimol/B4: 6.12707	Sterimol/L: 13.9603

Surface and Volume Properties
Accessible surface: 531.372	Positive charged surface: 387.626	Negative charged surface: 143.746	Volume: 275.625
Hydrophobic surface: 454.895	Hydrophilic surface: 76.477

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs00351773
ASINEX-ZINC04552909