MMsINC Database Search


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MMsINC code: MMs03854401

Type: Neutral
Formula: C₁₂H₂₁FO₉

SMILES:

FC1COC(CO)C(OC2OC(CO)C(O)C(O)C2O)C1O

InChI:

InChI=1/C12H21FO9/c13-4-3-20-6(2-15)11(7(4)16)22-12-10(19)9(18)8(17)5(1-14)21-12/h4-12,14-19H,1-3H2/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)=121.002 kcal/mol

Physical Properties
Molecular Weight: 328.289 g/mol	logS: 0.69468	SlogP: -3.3185	Reactive groups: 0

Topological Properties
Globularity: 0.214714	Sterimol/B1: 3.46221	Sterimol/B2: 4.06445	Sterimol/B3: 4.54165
Sterimol/B4: 5.67817	Sterimol/L: 12.2442

Surface and Volume Properties
Accessible surface: 511.631	Positive charged surface: 392.021	Negative charged surface: 119.611	Volume: 269.875
Hydrophobic surface: 223.315	Hydrophilic surface: 288.316

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 9	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.