MMsINC Database Search


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MMsINC code: MMs02911007

Type: Ionized
Formula: C₁₆H₂₆NO₃+

SMILES:

O1CC[NH+](CC1)CC(O)COC(CC)c1ccccc1

InChI:

InChI=1/C16H25NO3/c1-2-16(14-6-4-3-5-7-14)20-13-15(18)12-17-8-10-19-11-9-17/h3-7,15-16,18H,2,8-13H2,1H3/p+1/t15-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6861 kcal/mol

Physical Properties
Molecular Weight: 280.388 g/mol	logS: -1.9925	SlogP: 0.5258	Reactive groups: 0

Topological Properties
Globularity: 0.103062	Sterimol/B1: 2.12929	Sterimol/B2: 3.69477	Sterimol/B3: 3.71849
Sterimol/B4: 9.08291	Sterimol/L: 13.9213

Surface and Volume Properties
Accessible surface: 559.352	Positive charged surface: 439.328	Negative charged surface: 120.024	Volume: 298.375
Hydrophobic surface: 482.535	Hydrophilic surface: 76.817

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs02911006
PUBCHEM-ZINC02694560