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MMsINC code: MMs01659557

Type: Ionized
Formula: C₁₆H₂₈NO₄+

SMILES:

OC(C[NH+](C(CCc1ccccc1)C)CC(O)CO)CO

InChI:

InChI=1/C16H27NO4/c1-13(7-8-14-5-3-2-4-6-14)17(9-15(20)11-18)10-16(21)12-19/h2-6,13,15-16,18-21H,7-12H2,1H3/p+1/t13-,15-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9263 kcal/mol

Physical Properties
Molecular Weight: 298.403 g/mol	logS: -1.01223	SlogP: -1.40103	Reactive groups: 0

Topological Properties
Globularity: 0.23127	Sterimol/B1: 2.07088	Sterimol/B2: 4.18615	Sterimol/B3: 7.10852
Sterimol/B4: 7.20264	Sterimol/L: 14.6677

Surface and Volume Properties
Accessible surface: 568.481	Positive charged surface: 424.068	Negative charged surface: 144.413	Volume: 314.625
Hydrophobic surface: 405.519	Hydrophilic surface: 162.962

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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:

MMs01659556
ENAMINE-ZINC06200925