MMsINC Database Search


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MMsINC code: MMs02384745

Type: Neutral
Formula: C₁₂H₂₂O₁₁

SMILES:

O1C(CO)C(O)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O

InChI:

InChI=1/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/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)=152.161 kcal/mol

Physical Properties
Molecular Weight: 342.297 g/mol	logS: 1.54272	SlogP: -5.3972	Reactive groups: 0

Topological Properties
Globularity: 0.184432	Sterimol/B1: 2.71897	Sterimol/B2: 3.44782	Sterimol/B3: 3.99707
Sterimol/B4: 7.15699	Sterimol/L: 11.6402

Surface and Volume Properties
Accessible surface: 494.539	Positive charged surface: 407.415	Negative charged surface: 87.1242	Volume: 277.875
Hydrophobic surface: 216.452	Hydrophilic surface: 278.087

Pharmacophoric Properties
Hydrogen bond donors: 8	Hydrogen bond acceptors: 11	Acid groups: 0	Basic groups: 0
Chiral centers: 10

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.