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MMsINC code: MMs01878985

Type: Neutral
Formula: C₁₅H₁₀O₆

SMILES:

O1c2c(C(=O)c3c1cccc3)c(O)cc(OCC(O)=O)c2

InChI:

InChI=1/C15H10O6/c16-10-5-8(20-7-13(17)18)6-12-14(10)15(19)9-3-1-2-4-11(9)21-12/h1-6,16H,7H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8141 kcal/mol

Physical Properties
Molecular Weight: 286.239 g/mol	logS: -3.69091	SlogP: 2.1923	Reactive groups: 0

Topological Properties
Globularity: 0.00798852	Sterimol/B1: 2.17473	Sterimol/B2: 2.66678	Sterimol/B3: 4.3847
Sterimol/B4: 4.71926	Sterimol/L: 16.6902

Surface and Volume Properties
Accessible surface: 487.673	Positive charged surface: 276.323	Negative charged surface: 211.351	Volume: 242.375
Hydrophobic surface: 301.018	Hydrophilic surface: 186.655

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01878986
IBS-ZINC04083605