MMsINC Database Search


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

MMsINC code: MMs03493887

Type: Neutral
Formula: C₁₈H₁₆O₅

SMILES:

O1c2c(ccc(OC)c2O)C(=O)/C(/C1)=C/c1ccc(OC)cc1

InChI:

InChI=1/C18H16O5/c1-21-13-5-3-11(4-6-13)9-12-10-23-18-14(16(12)19)7-8-15(22-2)17(18)20/h3-9,20H,10H2,1-2H3/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.724 kcal/mol

Physical Properties
Molecular Weight: 312.321 g/mol	logS: -3.91113	SlogP: 3.0681	Reactive groups: 1

Topological Properties
Globularity: 0.0390721	Sterimol/B1: 2.66022	Sterimol/B2: 2.75199	Sterimol/B3: 3.86293
Sterimol/B4: 6.20092	Sterimol/L: 18.1729

Surface and Volume Properties
Accessible surface: 550.363	Positive charged surface: 378.569	Negative charged surface: 171.795	Volume: 290
Hydrophobic surface: 430.812	Hydrophilic surface: 119.551

Pharmacophoric Properties
Hydrogen bond donors: 1	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.