MMsINC Database Search


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MMsINC code: MMs03133668

Type: Neutral
Formula: C₁₃H₂₄O₁₁

SMILES:

O1C(CO)C(O)C(O)C(O)C1OC1C(O)C(OC(OC)C1O)CO

InChI:

InChI=1/C13H24O11/c1-21-12-10(20)11(7(17)5(3-15)22-12)24-13-9(19)8(18)6(16)4(2-14)23-13/h4-20H,2-3H2,1H3/t4-,5-,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)=145.91 kcal/mol

Physical Properties
Molecular Weight: 356.324 g/mol	logS: 1.19754	SlogP: -4.7431	Reactive groups: 0

Topological Properties
Globularity: 0.192186	Sterimol/B1: 2.43299	Sterimol/B2: 2.43687	Sterimol/B3: 6.23347
Sterimol/B4: 6.50346	Sterimol/L: 13.8176

Surface and Volume Properties
Accessible surface: 583.66	Positive charged surface: 483.371	Negative charged surface: 100.288	Volume: 299.625
Hydrophobic surface: 290.924	Hydrophilic surface: 292.736

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 11	Acid groups: 0	Basic groups: 0
Chiral centers: 10

Drug- and Lead-like Properties
Lipinski's drug-like rule: 0	Violations of Lipinski's rule: 2	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.