MMsINC Database Search


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MMsINC code: MMs02625836

Type: Neutral
Formula: C₁₅H₁₀O₇

SMILES:

Oc1cc(cc(C=O)c1C(=O)c1c(O)cccc1O)C(O)=O

InChI:

InChI=1/C15H10O7/c16-6-8-4-7(15(21)22)5-11(19)12(8)14(20)13-9(17)2-1-3-10(13)18/h1-6,17-19H,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3955 kcal/mol

Physical Properties
Molecular Weight: 302.238 g/mol	logS: -2.34735	SlogP: 1.5451	Reactive groups: 1

Topological Properties
Globularity: 0.157559	Sterimol/B1: 2.66412	Sterimol/B2: 2.79054	Sterimol/B3: 5.14986
Sterimol/B4: 6.09811	Sterimol/L: 14.2576

Surface and Volume Properties
Accessible surface: 477.859	Positive charged surface: 257.916	Negative charged surface: 219.943	Volume: 251
Hydrophobic surface: 201.886	Hydrophilic surface: 275.973

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	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

MMs02625837
PUBCHEM-ZINC00004360