MMsINC Database Search


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

MMsINC code: MMs02017164

Type: Neutral
Formula: C₂₃H₁₄N₂O₅

SMILES:

O1c2c(C=C(C(=O)Nc3nc-4c(c(c3)C)C(Oc3c-4cccc3)=O)C1=O)cccc2

InChI:

InChI=1/C23H14N2O5/c1-12-10-18(24-20-14-7-3-5-9-17(14)30-23(28)19(12)20)25-21(26)15-11-13-6-2-4-8-16(13)29-22(15)27/h2-11H,1H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.487 kcal/mol

Physical Properties
Molecular Weight: 398.374 g/mol	logS: -7.57954	SlogP: 3.53072	Reactive groups: 0

Topological Properties
Globularity: 0.00417935	Sterimol/B1: 2.26996	Sterimol/B2: 2.28201	Sterimol/B3: 2.49632
Sterimol/B4: 9.80865	Sterimol/L: 18.309

Surface and Volume Properties
Accessible surface: 618.822	Positive charged surface: 326.581	Negative charged surface: 287.571	Volume: 349.875
Hydrophobic surface: 462.975	Hydrophilic surface: 155.847

Pharmacophoric Properties
Hydrogen bond donors: 1	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.