MMsINC Database Search


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MMsINC code: MMs02435039

Type: Ionized
Formula: C₈H₁₆NO₄+

SMILES:

O1C2OC(OC2C(O)C1C[NH3+])(C)C

InChI:

InChI=1/C8H15NO4/c1-8(2)12-6-5(10)4(3-9)11-7(6)13-8/h4-7,10H,3,9H2,1-2H3/p+1/t4-,5-,6+,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7612 kcal/mol

Physical Properties
Molecular Weight: 190.219 g/mol	logS: -0.37168	SlogP: -1.5344	Reactive groups: 0

Topological Properties
Globularity: 0.175348	Sterimol/B1: 2.13642	Sterimol/B2: 2.8571	Sterimol/B3: 3.77449
Sterimol/B4: 6.78768	Sterimol/L: 10.1602

Surface and Volume Properties
Accessible surface: 371.284	Positive charged surface: 293.466	Negative charged surface: 77.8178	Volume: 178.875
Hydrophobic surface: 182.577	Hydrophilic surface: 188.707

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs02435038
NCID-ZINC05063307