MMsINC Database Search


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MMsINC code: MMs00848482

Type: Neutral
Formula: C₁₅H₈O₅

SMILES:

O=C1c2cc(ccc2-c2c1cc(cc2)C(O)=O)C(O)=O

InChI:

InChI=1/C15H8O5/c16-13-11-5-7(14(17)18)1-3-9(11)10-4-2-8(15(19)20)6-12(10)13/h1-6H,(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.822 kcal/mol

Physical Properties
Molecular Weight: 268.224 g/mol	logS: -4.17737	SlogP: 2.2944	Reactive groups: 0

Topological Properties
Globularity: 7.26121e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09878	Sterimol/B3: 2.78332
Sterimol/B4: 5.94061	Sterimol/L: 16.1048

Surface and Volume Properties
Accessible surface: 448.975	Positive charged surface: 220.517	Negative charged surface: 216.534	Volume: 227.75
Hydrophobic surface: 214.849	Hydrophilic surface: 234.126

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00848483
CHEMDIV-ZINC00266972