MMsINC Database Search


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MMsINC code: MMs02911009

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)=73.8849 kcal/mol

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

Topological Properties
Globularity: 0.104082	Sterimol/B1: 2.20451	Sterimol/B2: 3.30895	Sterimol/B3: 3.98429
Sterimol/B4: 8.84262	Sterimol/L: 14.7236

Surface and Volume Properties
Accessible surface: 559.734	Positive charged surface: 435.217	Negative charged surface: 124.517	Volume: 298.875
Hydrophobic surface: 478.788	Hydrophilic surface: 80.946

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

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Parent related molecule:

MMs02911008
PUBCHEM-ZINC02694562