MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03718388

Type: Neutral
Formula: C₉H₂₀NO₅+

SMILES:

O1C(CO)C(O)C(O)C([N+](C)(C)C)C1O

InChI:

InChI=1/C9H20NO5/c1-10(2,3)6-8(13)7(12)5(4-11)15-9(6)14/h5-9,11-14H,4H2,1-3H3/q+1/t5-,6+,7+,8+,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.084 kcal/mol

Physical Properties
Molecular Weight: 222.261 g/mol	logS: 1.2799	SlogP: -2.5075	Reactive groups: 0

Topological Properties
Globularity: 0.230144	Sterimol/B1: 2.06609	Sterimol/B2: 3.41437	Sterimol/B3: 4.78232
Sterimol/B4: 4.81442	Sterimol/L: 10.1545

Surface and Volume Properties
Accessible surface: 383.398	Positive charged surface: 338.447	Negative charged surface: 44.9509	Volume: 203.25
Hydrophobic surface: 185.194	Hydrophilic surface: 198.204

Pharmacophoric Properties
Hydrogen bond donors: 4	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:

Ions/Tautomers related molecules: no related molecules available.