MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00848186

Type: Neutral
Formula: C₁₇H₁₄O₆

SMILES:

O1c2c(c(O)c(OC)c(O)c2)C(=O)C=C1c1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.13 kcal/mol

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

Topological Properties
Globularity: 0.0129126	Sterimol/B1: 2.67832	Sterimol/B2: 2.71326	Sterimol/B3: 4.41699
Sterimol/B4: 4.58894	Sterimol/L: 18.4358

Surface and Volume Properties
Accessible surface: 536.404	Positive charged surface: 364.87	Negative charged surface: 171.535	Volume: 279.25
Hydrophobic surface: 398.772	Hydrophilic surface: 137.632

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.