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MMsINC code: MMs02176886

Type: Ionized
Formula: C₁₅H₁₀O₈-2

SMILES:

Oc1cc(cc(O)c1Cc1c(O)cc(cc1O)C(=O)[O-])C(=O)[O-]

InChI:

InChI=1/C15H12O8/c16-10-1-6(14(20)21)2-11(17)8(10)5-9-12(18)3-7(15(22)23)4-13(9)19/h1-4,16-19H,5H2,(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)=43.8492 kcal/mol

Physical Properties
Molecular Weight: 318.237 g/mol	logS: -2.19971	SlogP: -1.17323	Reactive groups: 0

Topological Properties
Globularity: 0.111525	Sterimol/B1: 3.05899	Sterimol/B2: 3.24116	Sterimol/B3: 4.27809
Sterimol/B4: 5.68177	Sterimol/L: 15.0267

Surface and Volume Properties
Accessible surface: 485.005	Positive charged surface: 233.977	Negative charged surface: 251.028	Volume: 258.875
Hydrophobic surface: 188.307	Hydrophilic surface: 296.698

Pharmacophoric Properties
Hydrogen bond donors: 4	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

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Parent related molecule:

MMs02176885
MDPI-ZINC03843448