MMsINC Database Search


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MMsINC code: MMs03090038

Type: Neutral
Formula: C₁₂H₂₄O₁₁

SMILES:

O1C(COCC(O)C(O)C(O)C(O)CO)C(O)C(O)C(O)C1O

InChI:

InChI=1/C12H24O11/c13-1-4(14)7(16)8(17)5(15)2-22-3-6-9(18)10(19)11(20)12(21)23-6/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)=132.725 kcal/mol

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

Topological Properties
Globularity: 0.0391916	Sterimol/B1: 2.52417	Sterimol/B2: 3.0747	Sterimol/B3: 3.21582
Sterimol/B4: 5.07945	Sterimol/L: 18.853

Surface and Volume Properties
Accessible surface: 577.107	Positive charged surface: 437.466	Negative charged surface: 139.641	Volume: 291
Hydrophobic surface: 222.6	Hydrophilic surface: 354.507

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.