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MMsINC code: MMs03204728

Type: Tautomer
Formula: C₁₄H₁₀O₆

SMILES:

OC1=C2C(C(=O)c3c1c(O)ccc3O)C(=O)CCC2=O

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/h1-2,11,15-16,20H,3-4H2/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4544 kcal/mol

Physical Properties
Molecular Weight: 274.228 g/mol	logS: -1.60964	SlogP: 1.1114	Reactive groups: 1

Topological Properties
Globularity: 0.0412314	Sterimol/B1: 2.75223	Sterimol/B2: 2.89844	Sterimol/B3: 3.87571
Sterimol/B4: 5.23941	Sterimol/L: 12.2048

Surface and Volume Properties
Accessible surface: 432.468	Positive charged surface: 267.126	Negative charged surface: 165.342	Volume: 224.5
Hydrophobic surface: 222.09	Hydrophilic surface: 210.378

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:

MMs03204727
PUBCHEM-ZINC05117123