MMsINC Database Search


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MMsINC code: MMs03482623

Type: Neutral
Formula: C₁₇H₁₄O₆

SMILES:

O1c2c(c(O)c(OC)c(OC)c2O)C(=O)C=C1c1ccccc1

InChI:

InChI=1/C17H14O6/c1-21-16-13(19)12-10(18)8-11(9-6-4-3-5-7-9)23-15(12)14(20)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)=117.354 kcal/mol

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

Topological Properties
Globularity: 0.0275182	Sterimol/B1: 2.23515	Sterimol/B2: 3.88448	Sterimol/B3: 3.95194
Sterimol/B4: 5.95038	Sterimol/L: 16.088

Surface and Volume Properties
Accessible surface: 522.139	Positive charged surface: 348.759	Negative charged surface: 173.38	Volume: 280.625
Hydrophobic surface: 401.737	Hydrophilic surface: 120.402

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.