MMsINC Database Search


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MMsINC code: MMs03147408

Type: Neutral
Formula: C₁₁H₂₂O₁₁

SMILES:

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

InChI:

InChI=1/C11H22O11/c12-1-3(14)5(16)9(4(15)2-13)21-11-8(19)6(17)7(18)10(20)22-11/h3-20H,1-2H2/t3-,4+,5+,6-,7+,8+,9+,10-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.79 kcal/mol

Physical Properties
Molecular Weight: 330.286 g/mol	logS: 2.03674	SlogP: -5.8037	Reactive groups: 0

Topological Properties
Globularity: 0.218369	Sterimol/B1: 3.26543	Sterimol/B2: 3.64207	Sterimol/B3: 4.55238
Sterimol/B4: 8.62356	Sterimol/L: 12.4319

Surface and Volume Properties
Accessible surface: 521.874	Positive charged surface: 382.124	Negative charged surface: 139.75	Volume: 270.25
Hydrophobic surface: 157.683	Hydrophilic surface: 364.191

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.