MMsINC Database Search


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MMsINC code: MMs03213556

Type: Ionized
Formula: C₆H₁₄NO₄+

SMILES:

O1CC(O)C(O)C(O)C1C[NH3+]

InChI:

InChI=1/C6H13NO4/c7-1-4-6(10)5(9)3(8)2-11-4/h3-6,8-10H,1-2,7H2/p+1/t3-,4-,5+,6+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4902 kcal/mol

Physical Properties
Molecular Weight: 164.181 g/mol	logS: 1.05863	SlogP: -3.2902	Reactive groups: 0

Topological Properties
Globularity: 0.26087	Sterimol/B1: 2.5305	Sterimol/B2: 2.86561	Sterimol/B3: 4.01433
Sterimol/B4: 5.23796	Sterimol/L: 9.63988

Surface and Volume Properties
Accessible surface: 335.446	Positive charged surface: 289.726	Negative charged surface: 45.72	Volume: 147.375
Hydrophobic surface: 143.264	Hydrophilic surface: 192.182

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

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:

MMs03213555
PUBCHEM-ZINC05157111