MMsINC Database Search


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MMsINC code: MMs02287683

Type: Neutral
Formula: C₁₇H₁₄O₇

SMILES:

O1c2c(C(=O)C(O)=C1c1cc(OC)c(O)cc1)c(O)cc(OC)c2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.641 kcal/mol

Physical Properties
Molecular Weight: 330.292 g/mol	logS: -3.59943	SlogP: 2.6169	Reactive groups: 1

Topological Properties
Globularity: 0.0523617	Sterimol/B1: 2.76429	Sterimol/B2: 3.49092	Sterimol/B3: 4.00589
Sterimol/B4: 6.7984	Sterimol/L: 16.0475

Surface and Volume Properties
Accessible surface: 550.242	Positive charged surface: 391.235	Negative charged surface: 159.007	Volume: 283.875
Hydrophobic surface: 366.45	Hydrophilic surface: 183.792

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.