MMsINC Database Search


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

MMsINC code: MMs01632338

Type: Neutral
Formula: C₂₀H₂₀N₂O₅

SMILES:

O(CC#N)c1ccc(cc1OC)\C=C\C(=O)Nc1cc(OC)c(OC)cc1

InChI:

InChI=1/C20H20N2O5/c1-24-16-8-6-15(13-19(16)26-3)22-20(23)9-5-14-4-7-17(27-11-10-21)18(12-14)25-2/h4-9,12-13H,11H2,1-3H3,(H,22,23)/b9-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.918 kcal/mol

Physical Properties
Molecular Weight: 368.389 g/mol	logS: -4.43958	SlogP: 3.26668	Reactive groups: 0

Topological Properties
Globularity: 0.0155827	Sterimol/B1: 2.53109	Sterimol/B2: 3.32124	Sterimol/B3: 3.60785
Sterimol/B4: 7.29308	Sterimol/L: 21.8022

Surface and Volume Properties
Accessible surface: 674.98	Positive charged surface: 478.386	Negative charged surface: 196.594	Volume: 350.75
Hydrophobic surface: 499.905	Hydrophilic surface: 175.075

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.