MMsINC Database Search


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MMsINC code: MMs03353446

Type: Neutral
Formula: C₁₃H₂₅NO₉

SMILES:

O1C(CN2CC(O)C(O)C(O)C2CO)C(O)C(O)C(O)C1OC

InChI:

InChI=1/C13H25NO9/c1-22-13-12(21)11(20)10(19)7(23-13)3-14-2-6(16)9(18)8(17)5(14)4-15/h5-13,15-21H,2-4H2,1H3/t5-,6-,7-,8+,9-,10+,11+,12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.43 kcal/mol

Physical Properties
Molecular Weight: 339.341 g/mol	logS: 1.46566	SlogP: -4.8004	Reactive groups: 0

Topological Properties
Globularity: 0.109008	Sterimol/B1: 2.45806	Sterimol/B2: 3.29313	Sterimol/B3: 3.5716
Sterimol/B4: 7.97351	Sterimol/L: 13.3904

Surface and Volume Properties
Accessible surface: 523.333	Positive charged surface: 437.206	Negative charged surface: 86.1267	Volume: 291.5
Hydrophobic surface: 256.154	Hydrophilic surface: 267.179

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 10	Acid groups: 0	Basic groups: 0
Chiral centers: 9

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.