MMsINC Database Search


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MMsINC code: MMs03686211

Type: Neutral
Formula: C₁₂H₂₁FO₁₀

SMILES:

FC1C(O)C(O)C(OC1OC1C(O)C(O)C(OC1CO)O)CO

InChI:

InChI=1/C12H21FO10/c13-5-7(17)6(16)3(1-14)22-12(5)23-10-4(2-15)21-11(20)9(19)8(10)18/h3-12,14-20H,1-2H2/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)=127.738 kcal/mol

Physical Properties
Molecular Weight: 344.288 g/mol	logS: 1.01649	SlogP: -4.0001	Reactive groups: 0

Topological Properties
Globularity: 0.211933	Sterimol/B1: 2.94279	Sterimol/B2: 3.75829	Sterimol/B3: 4.69298
Sterimol/B4: 6.48572	Sterimol/L: 13.5319

Surface and Volume Properties
Accessible surface: 532.217	Positive charged surface: 402.544	Negative charged surface: 129.673	Volume: 274.5
Hydrophobic surface: 188.705	Hydrophilic surface: 343.512

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.