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MMsINC code: MMs01229550

Type: Neutral
Formula: C₁₁H₁₀O₆

SMILES:

O(C(=O)C)c1cc(ccc1OC(=O)C)C(O)=O

InChI:

InChI=1/C11H10O6/c1-6(12)16-9-4-3-8(11(14)15)5-10(9)17-7(2)13/h3-5H,1-2H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2604 kcal/mol

Physical Properties
Molecular Weight: 238.195 g/mol	logS: -2.06132	SlogP: 1.2354	Reactive groups: 0

Topological Properties
Globularity: 0.0635017	Sterimol/B1: 2.52924	Sterimol/B2: 3.02859	Sterimol/B3: 3.57033
Sterimol/B4: 7.58549	Sterimol/L: 12.6188

Surface and Volume Properties
Accessible surface: 449.498	Positive charged surface: 241.853	Negative charged surface: 207.645	Volume: 206.5
Hydrophobic surface: 278.031	Hydrophilic surface: 171.467

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs01229551
ENAMINE-ZINC00389339