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MMsINC code: MMs03784130

Type: Neutral
Formula: C₁₆H₁₂O₅

SMILES:

Oc1c2c(Cc3c(C2=O)c(O)ccc3)ccc1CC(O)=O

InChI:

InChI=1/C16H12O5/c17-11-3-1-2-8-6-9-4-5-10(7-12(18)19)15(20)14(9)16(21)13(8)11/h1-5,17,20H,6-7H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7503 kcal/mol

Physical Properties
Molecular Weight: 284.267 g/mol	logS: -3.23554	SlogP: 1.86004	Reactive groups: 0

Topological Properties
Globularity: 0.0543326	Sterimol/B1: 2.84276	Sterimol/B2: 3.50949	Sterimol/B3: 4.43049
Sterimol/B4: 4.88196	Sterimol/L: 14.6433

Surface and Volume Properties
Accessible surface: 476.687	Positive charged surface: 293.89	Negative charged surface: 182.797	Volume: 249.375
Hydrophobic surface: 287.919	Hydrophilic surface: 188.768

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

MMs03784131
PUBCHEM-ZINC06528316