MMsINC Database Search


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MMsINC code: MMs00267036

Type: Ionized
Formula: C₁₆H₂₆NO₃+

SMILES:

O1CC[NH+](CC1)CC(O)(C)c1ccc(OCCC)cc1

InChI:

InChI=1/C16H25NO3/c1-3-10-20-15-6-4-14(5-7-15)16(2,18)13-17-8-11-19-12-9-17/h4-7,18H,3,8-13H2,1-2H3/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7251 kcal/mol

Physical Properties
Molecular Weight: 280.388 g/mol	logS: -2.22745	SlogP: 0.9095	Reactive groups: 0

Topological Properties
Globularity: 0.0383934	Sterimol/B1: 2.97462	Sterimol/B2: 3.2937	Sterimol/B3: 3.83033
Sterimol/B4: 5.79324	Sterimol/L: 18.0553

Surface and Volume Properties
Accessible surface: 564.076	Positive charged surface: 439.775	Negative charged surface: 124.301	Volume: 297.25
Hydrophobic surface: 464.838	Hydrophilic surface: 99.238

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00267035
ASINEX-ZINC02272024