MMsINC Database Search


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

MMsINC code: MMs02091318

Type: Neutral
Formula: C₁₉H₁₈O₆

SMILES:

O1c2c(ccc(OC)c2)C(=O)C=C1c1cc(OC)c(OC)c(OC)c1

InChI:

InChI=1/C19H18O6/c1-21-12-5-6-13-14(20)10-15(25-16(13)9-12)11-7-17(22-2)19(24-4)18(8-11)23-3/h5-10H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.846 kcal/mol

Physical Properties
Molecular Weight: 342.347 g/mol	logS: -4.75001	SlogP: 3.3372	Reactive groups: 1

Topological Properties
Globularity: 0.0153649	Sterimol/B1: 2.73752	Sterimol/B2: 2.86686	Sterimol/B3: 5.07642
Sterimol/B4: 6.5346	Sterimol/L: 17.5741

Surface and Volume Properties
Accessible surface: 596.815	Positive charged surface: 452.528	Negative charged surface: 144.287	Volume: 315.5
Hydrophobic surface: 524.77	Hydrophilic surface: 72.045

Pharmacophoric Properties
Hydrogen bond donors: 0	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.