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MMsINC code: MMs02411323

Type: Ionized
Formula: C₁₇H₈O₆-2

SMILES:

OC=1c2c(cc(C(=O)[O-])c(c2)C(=O)[O-])C(=O)C=1c1ccccc1

InChI:

InChI=1/C17H10O6/c18-14-9-6-11(16(20)21)12(17(22)23)7-10(9)15(19)13(14)8-4-2-1-3-5-8/h1-7,18H,(H,20,21)(H,22,23)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1818 kcal/mol

Physical Properties
Molecular Weight: 308.245 g/mol	logS: -4.22928	SlogP: 0.0362	Reactive groups: 1

Topological Properties
Globularity: 0.0369937	Sterimol/B1: 3.00143	Sterimol/B2: 3.03475	Sterimol/B3: 3.97859
Sterimol/B4: 4.2333	Sterimol/L: 15.373

Surface and Volume Properties
Accessible surface: 496.206	Positive charged surface: 198.973	Negative charged surface: 297.233	Volume: 262.875
Hydrophobic surface: 263.623	Hydrophilic surface: 232.583

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:

MMs02411320
NCID-ZINC04877185