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MMsINC code: MMs02038174

Type: Ionized
Formula: C₁₆H₂₆NO₃+

SMILES:

O1CC[NH+](CC1)CC(O)COc1cc(cc(C)c1C)C

InChI:

InChI=1/C16H25NO3/c1-12-8-13(2)14(3)16(9-12)20-11-15(18)10-17-4-6-19-7-5-17/h8-9,15,18H,4-7,10-11H2,1-3H3/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1854 kcal/mol

Physical Properties
Molecular Weight: 280.388 g/mol	logS: -2.50601	SlogP: 0.26666	Reactive groups: 0

Topological Properties
Globularity: 0.0370647	Sterimol/B1: 2.11071	Sterimol/B2: 3.3294	Sterimol/B3: 3.43507
Sterimol/B4: 7.63521	Sterimol/L: 16.4976

Surface and Volume Properties
Accessible surface: 558.867	Positive charged surface: 434.431	Negative charged surface: 124.436	Volume: 295.625
Hydrophobic surface: 498.824	Hydrophilic surface: 60.043

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

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Parent related molecule:

MMs02038173
IFLAB-ZINC04305115