MMsINC Database Search


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MMsINC code: MMs01734933

Type: Neutral
Formula: C₁₇H₁₄O₆

SMILES:

O1c2c(c(O)c(O)c(OC)c2OC)C(=O)C=C1c1ccccc1

InChI:

InChI=1/C17H14O6/c1-21-16-14(20)13(19)12-10(18)8-11(9-6-4-3-5-7-9)23-15(12)17(16)22-2/h3-8,19-20H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.002 kcal/mol

Physical Properties
Molecular Weight: 314.293 g/mol	logS: -3.92535	SlogP: 2.7312	Reactive groups: 1

Topological Properties
Globularity: 0.043942	Sterimol/B1: 2.07584	Sterimol/B2: 3.67021	Sterimol/B3: 4.4849
Sterimol/B4: 7.05663	Sterimol/L: 14.9619

Surface and Volume Properties
Accessible surface: 525.153	Positive charged surface: 356.611	Negative charged surface: 168.542	Volume: 280
Hydrophobic surface: 393.666	Hydrophilic surface: 131.487

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.