MMsINC Database Search


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MMsINC code: MMs03483014

Type: Neutral
Formula: C₁₇H₁₄O₇

SMILES:

O1C=2C(=C(O)C=C1c1cc(OC)c(O)c(OC)c1)C(O)=CC(=O)C=2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.525 kcal/mol

Physical Properties
Molecular Weight: 330.292 g/mol	logS: -3.57948	SlogP: 2.5011	Reactive groups: 1

Topological Properties
Globularity: 0.00830336	Sterimol/B1: 2.36785	Sterimol/B2: 2.39172	Sterimol/B3: 2.42483
Sterimol/B4: 9.36807	Sterimol/L: 14.8294

Surface and Volume Properties
Accessible surface: 556.339	Positive charged surface: 378.812	Negative charged surface: 171.844	Volume: 284.25
Hydrophobic surface: 360.804	Hydrophilic surface: 195.535

Pharmacophoric Properties
Hydrogen bond donors: 4	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.