MMsINC Database Search


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MMsINC code: MMs03131690

Type: Neutral
Formula: C₁₄H₂₆O₁₁

SMILES:

O1C(CO)C(O)C(O)C(O)C1OC1C(O)C(O)C(OC1CO)OCC

InChI:

InChI=1/C14H26O11/c1-2-22-13-11(21)9(19)12(6(4-16)24-13)25-14-10(20)8(18)7(17)5(3-15)23-14/h5-21H,2-4H2,1H3/t5-,6-,7+,8+,9-,10+,11-,12+,13+,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.384 kcal/mol

Physical Properties
Molecular Weight: 370.351 g/mol	logS: 0.87033	SlogP: -4.353	Reactive groups: 0

Topological Properties
Globularity: 0.128221	Sterimol/B1: 3.09813	Sterimol/B2: 4.18797	Sterimol/B3: 4.51868
Sterimol/B4: 5.65091	Sterimol/L: 15.2529

Surface and Volume Properties
Accessible surface: 585.004	Positive charged surface: 468.888	Negative charged surface: 116.115	Volume: 317
Hydrophobic surface: 271.312	Hydrophilic surface: 313.692

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.