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MMsINC code: MMs03026000

Type: Ionized
Formula: C₁₆H₁₇O₆-

SMILES:

O1C2CCC1C(C(OCc1ccc(OC)cc1)=O)C2C(=O)[O-]

InChI:

InChI=1/C16H18O6/c1-20-10-4-2-9(3-5-10)8-21-16(19)14-12-7-6-11(22-12)13(14)15(17)18/h2-5,11-14H,6-8H2,1H3,(H,17,18)/p-1/t11-,12+,13+,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5953 kcal/mol

Physical Properties
Molecular Weight: 305.306 g/mol	logS: -2.4301	SlogP: 0.5483	Reactive groups: 0

Topological Properties
Globularity: 0.0556257	Sterimol/B1: 2.84925	Sterimol/B2: 3.22579	Sterimol/B3: 3.89633
Sterimol/B4: 5.85276	Sterimol/L: 16.2956

Surface and Volume Properties
Accessible surface: 531.097	Positive charged surface: 346.564	Negative charged surface: 184.533	Volume: 279.125
Hydrophobic surface: 400.053	Hydrophilic surface: 131.044

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 4

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:

MMs03025999
PUBCHEM-ZINC03627058