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MMsINC code: MMs03204727

Type: Neutral
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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0243 kcal/mol

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

Topological Properties
Globularity: 0.0349343	Sterimol/B1: 2.64431	Sterimol/B2: 2.98391	Sterimol/B3: 3.92334
Sterimol/B4: 5.16315	Sterimol/L: 12.1876

Surface and Volume Properties
Accessible surface: 436.6	Positive charged surface: 267.567	Negative charged surface: 169.034	Volume: 224.375
Hydrophobic surface: 222.381	Hydrophilic surface: 214.219

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

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Ions/Tautomers related molecules

MMs03204728
PUBCHEM-ZINC05117123