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MMsINC code: MMs03169722

Type: Ionized
Formula: C₁₄H₁₇O₇-

SMILES:

O1C2(O)C(OC(OC)C(O)C2[O-])COC1c1ccccc1

InChI:

InChI=1/C14H17O7/c1-18-13-10(15)11(16)14(17)9(20-13)7-19-12(21-14)8-5-3-2-4-6-8/h2-6,9-13,15,17H,7H2,1H3/q-1/t9-,10-,11-,12-,13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3178 kcal/mol

Physical Properties
Molecular Weight: 297.283 g/mol	logS: -1.508	SlogP: 0.0474	Reactive groups: 0

Topological Properties
Globularity: 0.0562314	Sterimol/B1: 2.57685	Sterimol/B2: 2.91697	Sterimol/B3: 3.9945
Sterimol/B4: 6.4573	Sterimol/L: 15.9832

Surface and Volume Properties
Accessible surface: 504.196	Positive charged surface: 332.648	Negative charged surface: 171.548	Volume: 261.375
Hydrophobic surface: 388.405	Hydrophilic surface: 115.791

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 1	Basic groups: 0
Chiral centers: 6

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03169721
PUBCHEM-ZINC04776209