MMsINC Database Search


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MMsINC code: MMs02454436

Type: Ionized
Formula: C₆H₁₄NO₄+

SMILES:

O1C(C)C(O)C(O)C([NH3+])C1O

InChI:

InChI=1/C6H13NO4/c1-2-4(8)5(9)3(7)6(10)11-2/h2-6,8-10H,7H2,1H3/p+1/t2-,3+,4+,5-,6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.6385 kcal/mol

Physical Properties
Molecular Weight: 164.181 g/mol	logS: 0.85069	SlogP: -2.9442	Reactive groups: 0

Topological Properties
Globularity: 0.340634	Sterimol/B1: 2.84524	Sterimol/B2: 3.646	Sterimol/B3: 4.11669
Sterimol/B4: 4.79761	Sterimol/L: 8.88404

Surface and Volume Properties
Accessible surface: 332.761	Positive charged surface: 268.115	Negative charged surface: 64.6458	Volume: 149
Hydrophobic surface: 137.039	Hydrophilic surface: 195.722

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 5

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:

MMs02454435
NCID-ZINC05352675