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MMsINC code: MMs01994627

Type: Ionized
Formula: C₁₇H₂₈NO₃+

SMILES:

O1CC[NH+](CC1)CC(O)COc1ccccc1C(CC)C

InChI:

InChI=1/C17H27NO3/c1-3-14(2)16-6-4-5-7-17(16)21-13-15(19)12-18-8-10-20-11-9-18/h4-7,14-15,19H,3,8-13H2,1-2H3/p+1/t14-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4927 kcal/mol

Physical Properties
Molecular Weight: 294.415 g/mol	logS: -3.10383	SlogP: 0.8549	Reactive groups: 0

Topological Properties
Globularity: 0.0661039	Sterimol/B1: 1.969	Sterimol/B2: 2.59804	Sterimol/B3: 4.78951
Sterimol/B4: 9.0939	Sterimol/L: 15.6609

Surface and Volume Properties
Accessible surface: 584.256	Positive charged surface: 456.979	Negative charged surface: 127.277	Volume: 315
Hydrophobic surface: 487.344	Hydrophilic surface: 96.912

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:

MMs01994626
IFLAB-ZINC02694411