MMsINC Database Search


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MMsINC code: MMs03482624

Type: Neutral
Formula: C₁₇H₁₄O₇

SMILES:

O1c2c(c(O)c(OC)c(OC)c2O)C(=O)C=C1c1ccccc1O

InChI:

InChI=1/C17H14O7/c1-22-16-13(20)12-10(19)7-11(8-5-3-4-6-9(8)18)24-15(12)14(21)17(16)23-2/h3-7,18,20-21H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.863 kcal/mol

Physical Properties
Molecular Weight: 330.292 g/mol	logS: -3.5634	SlogP: 2.4368	Reactive groups: 1

Topological Properties
Globularity: 0.0694359	Sterimol/B1: 2.37362	Sterimol/B2: 4.32988	Sterimol/B3: 4.63886
Sterimol/B4: 5.43232	Sterimol/L: 16.1082

Surface and Volume Properties
Accessible surface: 539.638	Positive charged surface: 380.248	Negative charged surface: 159.39	Volume: 287.5
Hydrophobic surface: 382.55	Hydrophilic surface: 157.088

Pharmacophoric Properties
Hydrogen bond donors: 3	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.