MMsINC Database Search


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

MMsINC code: MMs01786602

Type: Neutral
Formula: C₁₉H₁₆O₆

SMILES:

O1C=C(Oc2ccc(cc2)C(OCCC)=O)C(=O)c2c1cc(O)cc2

InChI:

InChI=1/C19H16O6/c1-2-9-23-19(22)12-3-6-14(7-4-12)25-17-11-24-16-10-13(20)5-8-15(16)18(17)21/h3-8,10-11,20H,2,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2291 kcal/mol

Physical Properties
Molecular Weight: 340.331 g/mol	logS: -4.84929	SlogP: 3.4545	Reactive groups: 1

Topological Properties
Globularity: 0.0370973	Sterimol/B1: 3.18115	Sterimol/B2: 3.25624	Sterimol/B3: 4.44568
Sterimol/B4: 5.46828	Sterimol/L: 19.9213

Surface and Volume Properties
Accessible surface: 607.456	Positive charged surface: 359.345	Negative charged surface: 248.111	Volume: 309.875
Hydrophobic surface: 453.114	Hydrophilic surface: 154.342

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.