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MMsINC code: MMs01880072

Type: Ionized
Formula: C₁₆H₁₁O₆-

SMILES:

O1c2c(cccc2C)C(=O)c2c1cc(OCC(=O)[O-])cc2O

InChI:

InChI=1/C16H12O6/c1-8-3-2-4-10-15(20)14-11(17)5-9(21-7-13(18)19)6-12(14)22-16(8)10/h2-6,17H,7H2,1H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3725 kcal/mol

Physical Properties
Molecular Weight: 299.258 g/mol	logS: -4.11183	SlogP: 1.16602	Reactive groups: 0

Topological Properties
Globularity: 0.0130749	Sterimol/B1: 1.97125	Sterimol/B2: 2.95229	Sterimol/B3: 2.95358
Sterimol/B4: 7.73136	Sterimol/L: 15.5112

Surface and Volume Properties
Accessible surface: 502.042	Positive charged surface: 269.018	Negative charged surface: 233.024	Volume: 259.875
Hydrophobic surface: 333.115	Hydrophilic surface: 168.927

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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:

MMs01880071
IBS-ZINC04089404