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MMsINC code: MMs02911043

Type: Ionized
Formula: C₁₆H₂₈NO₄+

SMILES:

O(C(CC)c1ccccc1)CC(O)C[NH+](CCO)CCO

InChI:

InChI=1/C16H27NO4/c1-2-16(14-6-4-3-5-7-14)21-13-15(20)12-17(8-10-18)9-11-19/h3-7,15-16,18-20H,2,8-13H2,1H3/p+1/t15-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8029 kcal/mol

Physical Properties
Molecular Weight: 298.403 g/mol	logS: -1.29594	SlogP: -0.5198	Reactive groups: 0

Topological Properties
Globularity: 0.151756	Sterimol/B1: 2.14955	Sterimol/B2: 3.39241	Sterimol/B3: 4.73402
Sterimol/B4: 8.63177	Sterimol/L: 13.7557

Surface and Volume Properties
Accessible surface: 587.744	Positive charged surface: 468.684	Negative charged surface: 119.06	Volume: 313.125
Hydrophobic surface: 454.961	Hydrophilic surface: 132.783

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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:

MMs02911042
PUBCHEM-ZINC02694624