MMsINC Database Search


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MMsINC code: MMs03339636

Type: Neutral
Formula: C₁₆H₁₄O₈

SMILES:

Oc1c2c(c(O)c(COC(=O)C)c1COC(=O)C)C(=O)C=CC2=O

InChI:

InChI=1/C16H14O8/c1-7(17)23-5-9-10(6-24-8(2)18)16(22)14-12(20)4-3-11(19)13(14)15(9)21/h3-4,21-22H,5-6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.869 kcal/mol

Physical Properties
Molecular Weight: 334.28 g/mol	logS: -2.70364	SlogP: 1.692	Reactive groups: 1

Topological Properties
Globularity: 0.0973765	Sterimol/B1: 2.37873	Sterimol/B2: 2.4455	Sterimol/B3: 4.40706
Sterimol/B4: 7.64961	Sterimol/L: 13.7534

Surface and Volume Properties
Accessible surface: 542.039	Positive charged surface: 311.443	Negative charged surface: 230.596	Volume: 283.625
Hydrophobic surface: 312.921	Hydrophilic surface: 229.118

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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: no related molecules available.