MMsINC Database Search


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MMsINC code: MMs02456907

Type: Ionized
Formula: C₈H₁₈NO₅+

SMILES:

O1C(CO)C(OC)C(OC)C([NH3+])C1O

InChI:

InChI=1/C8H17NO5/c1-12-6-4(3-10)14-8(11)5(9)7(6)13-2/h4-8,10-11H,3,9H2,1-2H3/p+1/t4-,5+,6+,7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5984 kcal/mol

Physical Properties
Molecular Weight: 208.234 g/mol	logS: 0.69008	SlogP: -2.6636	Reactive groups: 0

Topological Properties
Globularity: 0.327263	Sterimol/B1: 2.07797	Sterimol/B2: 2.56331	Sterimol/B3: 4.62583
Sterimol/B4: 7.5299	Sterimol/L: 11.3485

Surface and Volume Properties
Accessible surface: 401.339	Positive charged surface: 354.305	Negative charged surface: 47.0346	Volume: 193.75
Hydrophobic surface: 257.92	Hydrophilic surface: 143.419

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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:

MMs02456906
NCID-ZINC05374117