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MMsINC code: MMs00880200

Type: Ionized
Formula: C₂₂H₁₂O₆-2

SMILES:

Oc1c(c2c(cc1C(=O)[O-])cccc2)-c1c2c(cc(C(=O)[O-])c1O)cccc2

InChI:

InChI=1/C22H14O6/c23-19-15(21(25)26)9-11-5-1-3-7-13(11)17(19)18-14-8-4-2-6-12(14)10-16(20(18)24)22(27)28/h1-10,23-24H,(H,25,26)(H,27,28)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5633 kcal/mol

Physical Properties
Molecular Weight: 372.332 g/mol	logS: -7.30282	SlogP: 1.7982	Reactive groups: 0

Topological Properties
Globularity: 0.335869	Sterimol/B1: 2.10914	Sterimol/B2: 2.74118	Sterimol/B3: 6.4691
Sterimol/B4: 7.22853	Sterimol/L: 12.7922

Surface and Volume Properties
Accessible surface: 557.019	Positive charged surface: 235.828	Negative charged surface: 308.19	Volume: 323.625
Hydrophobic surface: 349.251	Hydrophilic surface: 207.768

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

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:

MMs00880199
CHEMDIV-ZINC02481632