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MMsINC code: MMs03026014

Type: Ionized
Formula: C₁₆H₁₇O₆-

SMILES:

O1C2CCC1C(C(OCc1cc(OC)ccc1)=O)C2C(=O)[O-]

InChI:

InChI=1/C16H18O6/c1-20-10-4-2-3-9(7-10)8-21-16(19)14-12-6-5-11(22-12)13(14)15(17)18/h2-4,7,11-14H,5-6,8H2,1H3,(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)=52.3375 kcal/mol

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

Topological Properties
Globularity: 0.0756771	Sterimol/B1: 2.57459	Sterimol/B2: 3.39343	Sterimol/B3: 4.56822
Sterimol/B4: 7.08728	Sterimol/L: 15.1243

Surface and Volume Properties
Accessible surface: 527.547	Positive charged surface: 345.821	Negative charged surface: 181.726	Volume: 277.875
Hydrophobic surface: 399.686	Hydrophilic surface: 127.861

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

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Parent related molecule:

MMs03026013
PUBCHEM-ZINC03627071