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MMsINC code: MMs03204725

Type: Tautomer
Formula: C₁₄H₁₀O₆

SMILES:

OC1=C2C(C(=O)c3c(C2=O)c(O)ccc3O)C(=O)CC1

InChI:

InChI=1/C14H10O6/c15-5-1-2-6(16)10-9(5)13(19)11-7(17)3-4-8(18)12(11)14(10)20/h1-2,11,15-16,18H,3-4H2/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8354 kcal/mol

Physical Properties
Molecular Weight: 274.228 g/mol	logS: -1.60964	SlogP: 1.268	Reactive groups: 1

Topological Properties
Globularity: 0.0418194	Sterimol/B1: 2.65703	Sterimol/B2: 3.01345	Sterimol/B3: 3.7674
Sterimol/B4: 5.29107	Sterimol/L: 12.1865

Surface and Volume Properties
Accessible surface: 434.729	Positive charged surface: 265.551	Negative charged surface: 169.179	Volume: 225.625
Hydrophobic surface: 222.967	Hydrophilic surface: 211.762

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03204723
PUBCHEM-ZINC05117121