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MMsINC code: MMs02991279

Type: Ionized
Formula: C₂₀H₁₀O₆-2

SMILES:

O=C(C(=O)c1ccccc1)c1c2c(c(cc1)C(=O)[O-])c(ccc2)C(=O)[O-]

InChI:

InChI=1/C20H12O6/c21-17(11-5-2-1-3-6-11)18(22)13-9-10-15(20(25)26)16-12(13)7-4-8-14(16)19(23)24/h1-10H,(H,23,24)(H,25,26)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.88 kcal/mol

Physical Properties
Molecular Weight: 346.294 g/mol	logS: -6.12662	SlogP: 0.6324	Reactive groups: 1

Topological Properties
Globularity: 0.0831224	Sterimol/B1: 3.21042	Sterimol/B2: 5.29493	Sterimol/B3: 5.34922
Sterimol/B4: 5.40996	Sterimol/L: 16.0868

Surface and Volume Properties
Accessible surface: 541.178	Positive charged surface: 202.979	Negative charged surface: 328.609	Volume: 304.25
Hydrophobic surface: 343.675	Hydrophilic surface: 197.503

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs02991278
PUBCHEM-ZINC03082374