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PUBCHEM-ZINC05411431

MMsINC code: MMs03260470

Type: Ionized
Formula: C₁₂H₂₀FO₁₀-

SMILES:

FC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1[O-]

InChI:

InChI=1/C12H20FO10/c13-11-8(19)7(18)10(4(2-15)21-11)23-12-9(20)6(17)5(16)3(1-14)22-12/h3-12,14-18,20H,1-2H2/q-1/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)=89.8077 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 343.28 g/mol	logS: 0.94497	SlogP: -3.5619	Reactive groups: 0

Topological Properties
Globularity: 0.211016	Sterimol/B1: 2.37412	Sterimol/B2: 2.59215	Sterimol/B3: 5.42458
Sterimol/B4: 6.71028	Sterimol/L: 12.79

Surface and Volume Properties
Accessible surface: 491.211	Positive charged surface: 307.653	Negative charged surface: 183.559	Volume: 271.125
Hydrophobic surface: 192.312	Hydrophilic surface: 298.899

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 9	Acid groups: 1	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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Parent related molecule:

MMs03260469
PUBCHEM-ZINC05411431