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MMsINC code: MMs02331443

Type: Ionized
Formula: C₁₈H₁₆O₆-2

SMILES:

O(C)c1cc(ccc1OC)CC(C(=O)[O-])c1ccccc1C(=O)[O-]

InChI:

InChI=1/C18H18O6/c1-23-15-8-7-11(10-16(15)24-2)9-14(18(21)22)12-5-3-4-6-13(12)17(19)20/h3-8,10,14H,9H2,1-2H3,(H,19,20)(H,21,22)/p-2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.008 kcal/mol

Physical Properties
Molecular Weight: 328.32 g/mol	logS: -3.71074	SlogP: 0.14347	Reactive groups: 0

Topological Properties
Globularity: 0.337255	Sterimol/B1: 2.97	Sterimol/B2: 4.44562	Sterimol/B3: 5.26183
Sterimol/B4: 6.73141	Sterimol/L: 13.1843

Surface and Volume Properties
Accessible surface: 533.533	Positive charged surface: 324.85	Negative charged surface: 208.683	Volume: 304.75
Hydrophobic surface: 388.266	Hydrophilic surface: 145.267

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 4	Basic groups: 0
Chiral centers: 1

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:

MMs02331442
NCID-ZINC01702052