MMsINC Database Search


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MMsINC code: MMs03905486

Type: Neutral
Formula: C₁₂H₂₂O₁₀

SMILES:

O1C(C)C(O)C(O)C(O)C1OC1C(O)C(O)C(OC1CO)O

InChI:

InChI=1/C12H22O10/c1-3-5(14)6(15)9(18)12(20-3)22-10-4(2-13)21-11(19)8(17)7(10)16/h3-19H,2H2,1H3/t3-,4+,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)=130.274 kcal/mol

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

Topological Properties
Globularity: 0.219102	Sterimol/B1: 2.39715	Sterimol/B2: 3.07229	Sterimol/B3: 5.42244
Sterimol/B4: 6.90963	Sterimol/L: 13.5035

Surface and Volume Properties
Accessible surface: 516.032	Positive charged surface: 388.976	Negative charged surface: 127.056	Volume: 269.875
Hydrophobic surface: 196.976	Hydrophilic surface: 319.056

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.