MMsINC Database Search


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

MMsINC code: MMs01465285

Type: Neutral
Formula: C₂₀H₁₈N₂O₅

SMILES:

O1c2cc(ccc2OC1)CNC(=O)\C=C\c1cc(OC)c(OCC#N)cc1

InChI:

InChI=1/C20H18N2O5/c1-24-18-10-14(2-5-16(18)25-9-8-21)4-7-20(23)22-12-15-3-6-17-19(11-15)27-13-26-17/h2-7,10-11H,9,12-13H2,1H3,(H,22,23)/b7-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.035 kcal/mol

Physical Properties
Molecular Weight: 366.373 g/mol	logS: -4.23796	SlogP: 2.92228	Reactive groups: 0

Topological Properties
Globularity: 0.0283984	Sterimol/B1: 1.969	Sterimol/B2: 3.16686	Sterimol/B3: 4.41436
Sterimol/B4: 8.61237	Sterimol/L: 20.8559

Surface and Volume Properties
Accessible surface: 668.831	Positive charged surface: 431.092	Negative charged surface: 237.739	Volume: 343.625
Hydrophobic surface: 448.119	Hydrophilic surface: 220.712

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.