MMsINC Database Search


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

MMsINC code: MMs02044091

Type: Neutral
Formula: C₁₉H₁₆O₆

SMILES:

O\1c2c(ccc(OC)c2)C(=O)/C/1=C/c1cc(OC)c(OC(=O)C)cc1

InChI:

InChI=1/C19H16O6/c1-11(20)24-15-7-4-12(8-17(15)23-3)9-18-19(21)14-6-5-13(22-2)10-16(14)25-18/h4-10H,1-3H3/b18-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.022 kcal/mol

Physical Properties
Molecular Weight: 340.331 g/mol	logS: -5.00277	SlogP: 3.2453	Reactive groups: 1

Topological Properties
Globularity: 0.0133291	Sterimol/B1: 2.44948	Sterimol/B2: 2.87614	Sterimol/B3: 3.07102
Sterimol/B4: 8.10928	Sterimol/L: 17.7295

Surface and Volume Properties
Accessible surface: 598.888	Positive charged surface: 392.394	Negative charged surface: 206.494	Volume: 311.875
Hydrophobic surface: 498.353	Hydrophilic surface: 100.535

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.