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MMsINC code: MMs02910889

Type: Ionized
Formula: C₁₆H₂₈NO₃+

SMILES:

O(CC(O)C[NH2+]C(CC)CO)c1ccccc1C(C)C

InChI:

InChI=1/C16H27NO3/c1-4-13(10-18)17-9-14(19)11-20-16-8-6-5-7-15(16)12(2)3/h5-8,12-14,17-19H,4,9-11H2,1-3H3/p+1/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2178 kcal/mol

Physical Properties
Molecular Weight: 282.404 g/mol	logS: -2.49262	SlogP: 0.884	Reactive groups: 0

Topological Properties
Globularity: 0.0864713	Sterimol/B1: 2.13355	Sterimol/B2: 3.69606	Sterimol/B3: 6.30605
Sterimol/B4: 6.48145	Sterimol/L: 15.9403

Surface and Volume Properties
Accessible surface: 586.538	Positive charged surface: 442.908	Negative charged surface: 143.63	Volume: 307.625
Hydrophobic surface: 450.002	Hydrophilic surface: 136.536

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02910888
PUBCHEM-ZINC02694393