MMsINC Database Search


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MMsINC code: MMs03133568

Type: Neutral
Formula: C₁₂H₂₄O₁₁

SMILES:

O1C(CO)C(O)C(O)C(O)C1OCC(O)C(O)C(O)C(O)CO

InChI:

InChI=1/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4-,5+,6+,7-,8+,9-,10+,11+,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.753 kcal/mol

Physical Properties
Molecular Weight: 344.313 g/mol	logS: 1.91747	SlogP: -5.7612	Reactive groups: 0

Topological Properties
Globularity: 0.0781576	Sterimol/B1: 2.84143	Sterimol/B2: 3.00347	Sterimol/B3: 4.1704
Sterimol/B4: 7.44979	Sterimol/L: 16.7648

Surface and Volume Properties
Accessible surface: 551.909	Positive charged surface: 425.132	Negative charged surface: 126.777	Volume: 288.375
Hydrophobic surface: 210.712	Hydrophilic surface: 341.197

Pharmacophoric Properties
Hydrogen bond donors: 9	Hydrogen bond acceptors: 11	Acid groups: 0	Basic groups: 0
Chiral centers: 9

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.