MMsINC Database Search


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MMsINC code: MMs03694179

Type: Neutral
Formula: C₁₂H₂₂O₁₀

SMILES:

O1C(CO)C(O)C(OC2OCC(O)C(O)C2O)C(O)C1OC

InChI:

InChI=1/C12H22O10/c1-19-11-9(18)10(7(16)5(2-13)21-11)22-12-8(17)6(15)4(14)3-20-12/h4-18H,2-3H2,1H3/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)=119.486 kcal/mol

Physical Properties
Molecular Weight: 326.298 g/mol	logS: 0.995	SlogP: -4.104	Reactive groups: 0

Topological Properties
Globularity: 0.160703	Sterimol/B1: 2.11932	Sterimol/B2: 3.67431	Sterimol/B3: 5.06185
Sterimol/B4: 6.95061	Sterimol/L: 14.8628

Surface and Volume Properties
Accessible surface: 536.969	Positive charged surface: 427.398	Negative charged surface: 109.571	Volume: 273.375
Hydrophobic surface: 264.991	Hydrophilic surface: 271.978

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 10	Acid groups: 0	Basic groups: 0
Chiral centers: 9

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.