MMsINC Database Search


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MMsINC code: MMs03801267

Type: Ionized
Formula: C₁₅H₆O₆-2

SMILES:

O1c2c(cccc2C(=O)[O-])C(=O)c2cc(ccc12)C(=O)[O-]

InChI:

InChI=1/C15H8O6/c16-12-8-2-1-3-9(15(19)20)13(8)21-11-5-4-7(14(17)18)6-10(11)12/h1-6H,(H,17,18)(H,19,20)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7425 kcal/mol

Physical Properties
Molecular Weight: 282.207 g/mol	logS: -4.46634	SlogP: -0.2497	Reactive groups: 0

Topological Properties
Globularity: 0.00956309	Sterimol/B1: 2.94535	Sterimol/B2: 2.94662	Sterimol/B3: 3.10845
Sterimol/B4: 6.0995	Sterimol/L: 14.035

Surface and Volume Properties
Accessible surface: 445.522	Positive charged surface: 175.055	Negative charged surface: 270.467	Volume: 232.75
Hydrophobic surface: 231.336	Hydrophilic surface: 214.186

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs03801266
PUBCHEM-ZINC06567273