MMsINC Database Search


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MMsINC code: MMs03028540

Type: Ionized
Formula: C₁₅H₂₆NO₃+

SMILES:

O(C)c1c(OC)cc(cc1OC)CC([NH3+])CCCC

InChI:

InChI=1/C15H25NO3/c1-5-6-7-12(16)8-11-9-13(17-2)15(19-4)14(10-11)18-3/h9-10,12H,5-8,16H2,1-4H3/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0601 kcal/mol

Physical Properties
Molecular Weight: 268.377 g/mol	logS: -2.79744	SlogP: 2.05557	Reactive groups: 0

Topological Properties
Globularity: 0.0501876	Sterimol/B1: 2.7104	Sterimol/B2: 3.96947	Sterimol/B3: 5.75712
Sterimol/B4: 5.87114	Sterimol/L: 17.2195

Surface and Volume Properties
Accessible surface: 565.221	Positive charged surface: 493.386	Negative charged surface: 71.8356	Volume: 289.75
Hydrophobic surface: 475.857	Hydrophilic surface: 89.364

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs03028539
PUBCHEM-ZINC03633762