MMsINC Database Search


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

MMsINC code: MMs00726858

Type: Neutral
Formula: C₂₂H₁₈N₂O₅

SMILES:

O=C1N(CCCC(=O)n2cc(c3c2cccc3)C(OC)=O)C(=O)c2c1cccc2

InChI:

InChI=1/C22H18N2O5/c1-29-22(28)17-13-24(18-10-5-4-7-14(17)18)19(25)11-6-12-23-20(26)15-8-2-3-9-16(15)21(23)27/h2-5,7-10,13H,6,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4809 kcal/mol

Physical Properties
Molecular Weight: 390.395 g/mol	logS: -4.76571	SlogP: 3.1445	Reactive groups: 0

Topological Properties
Globularity: 0.0339512	Sterimol/B1: 2.49723	Sterimol/B2: 3.99629	Sterimol/B3: 3.99879
Sterimol/B4: 10.0598	Sterimol/L: 18.7418

Surface and Volume Properties
Accessible surface: 665.945	Positive charged surface: 391.341	Negative charged surface: 268.909	Volume: 357.25
Hydrophobic surface: 510.053	Hydrophilic surface: 155.892

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.