MMsINC Database Search


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

MMsINC code: MMs02241412

Type: Neutral
Formula: C₁₉H₁₈NO₄+

SMILES:

O1c2cc(ccc2OC1)-c1[n+](cc2cc(OC)c(OC)cc2c1)C

InChI:

InChI=1/C19H18NO4/c1-20-10-14-9-18(22-3)17(21-2)8-13(14)6-15(20)12-4-5-16-19(7-12)24-11-23-16/h4-10H,11H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.186 kcal/mol

Physical Properties
Molecular Weight: 324.356 g/mol	logS: -4.32528	SlogP: 3.4364	Reactive groups: 0

Topological Properties
Globularity: 0.0216045	Sterimol/B1: 2.29538	Sterimol/B2: 2.63198	Sterimol/B3: 3.03775
Sterimol/B4: 8.73359	Sterimol/L: 17.1413

Surface and Volume Properties
Accessible surface: 558.118	Positive charged surface: 427.411	Negative charged surface: 119	Volume: 303.75
Hydrophobic surface: 447.544	Hydrophilic surface: 110.574

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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.