MMsINC Database Search


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

MMsINC code: MMs03522165

Type: Neutral
Formula: C₂₁H₁₈NO₄+

SMILES:

O1c2c3c(ccc2OC1)c(c1[n+](c3)ccc2cc(OC)c(OC)cc12)C

InChI:

InChI=1/C21H18NO4/c1-12-14-4-5-17-21(26-11-25-17)16(14)10-22-7-6-13-8-18(23-2)19(24-3)9-15(13)20(12)22/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)=153.976 kcal/mol

Physical Properties
Molecular Weight: 348.378 g/mol	logS: -5.40215	SlogP: 3.78602	Reactive groups: 0

Topological Properties
Globularity: 0.0322642	Sterimol/B1: 2.13561	Sterimol/B2: 3.4561	Sterimol/B3: 4.25405
Sterimol/B4: 7.23415	Sterimol/L: 17.3988

Surface and Volume Properties
Accessible surface: 563.731	Positive charged surface: 420.797	Negative charged surface: 124.844	Volume: 325
Hydrophobic surface: 458.461	Hydrophilic surface: 105.27

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.