MMsINC Database Search


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MMsINC code: MMs03519823

Type: Neutral
Formula: C₁₂H₂₂O₁₀

SMILES:

O1C(COC2OC(O)C(O)C(O)C2O)C(O)C(O)C(O)C1C

InChI:

InChI=1/C12H22O10/c1-3-5(13)7(15)6(14)4(21-3)2-20-12-10(18)8(16)9(17)11(19)22-12/h3-19H,2H2,1H3/t3-,4-,5-,6-,7+,8+,9+,10-,11+,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.155 kcal/mol

Physical Properties
Molecular Weight: 326.298 g/mol	logS: 1.01297	SlogP: -4.3696	Reactive groups: 0

Topological Properties
Globularity: 0.0729513	Sterimol/B1: 1.969	Sterimol/B2: 2.76451	Sterimol/B3: 5.17053
Sterimol/B4: 6.20398	Sterimol/L: 14.8105

Surface and Volume Properties
Accessible surface: 536.9	Positive charged surface: 398.944	Negative charged surface: 137.957	Volume: 270
Hydrophobic surface: 203.393	Hydrophilic surface: 333.507

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 10	Acid groups: 0	Basic groups: 0
Chiral centers: 10

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.