MMsINC Database Search


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MMsINC code: MMs02381889

Type: Neutral
Formula: C₁₆H₁₂O₈

SMILES:

O1c2c(C(=O)C(OC)=C1c1cc(O)c(O)cc1)c(O)cc(O)c2O

InChI:

InChI=1/C16H12O8/c1-23-16-13(22)11-9(19)5-10(20)12(21)15(11)24-14(16)6-2-3-7(17)8(18)4-6/h2-5,17-21H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.364 kcal/mol

Physical Properties
Molecular Weight: 332.264 g/mol	logS: -2.82515	SlogP: 1.8049	Reactive groups: 1

Topological Properties
Globularity: 0.0762286	Sterimol/B1: 2.12841	Sterimol/B2: 2.23376	Sterimol/B3: 5.08913
Sterimol/B4: 7.62722	Sterimol/L: 14.7212

Surface and Volume Properties
Accessible surface: 529.602	Positive charged surface: 358.042	Negative charged surface: 171.56	Volume: 273.5
Hydrophobic surface: 264.171	Hydrophilic surface: 265.431

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: no related molecules available.