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MMsINC code: MMs02505511

Type: Ionized
Formula: C₁₈H₁₀O₈-2

SMILES:

Oc1c2c(ccc1CC(=O)[O-])C(=O)c1c(c(O)c(cc1)CC(=O)[O-])C2=O

InChI:

InChI=1/C18H12O8/c19-11(20)5-7-1-3-9-13(15(7)23)18(26)14-10(17(9)25)4-2-8(16(14)24)6-12(21)22/h1-4,23-24H,5-6H2,(H,19,20)(H,21,22)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8227 kcal/mol

Physical Properties
Molecular Weight: 354.27 g/mol	logS: -3.74374	SlogP: -1.54206	Reactive groups: 0

Topological Properties
Globularity: 0.0263963	Sterimol/B1: 3.0515	Sterimol/B2: 3.72844	Sterimol/B3: 3.72867
Sterimol/B4: 5.24041	Sterimol/L: 16.5321

Surface and Volume Properties
Accessible surface: 525.292	Positive charged surface: 244.542	Negative charged surface: 280.75	Volume: 285.625
Hydrophobic surface: 241.73	Hydrophilic surface: 283.562

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

MMs02505510
NCID-ZINC05840584