MMsINC Database Search


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

MMsINC code: MMs03358094

Type: Neutral
Formula: C₁₈H₁₅NO₄

SMILES:

O1C(=Nc2c(cccc2)C1=O)\C=C\c1cc(OC)ccc1OC

InChI:

InChI=1/C18H15NO4/c1-21-13-8-9-16(22-2)12(11-13)7-10-17-19-15-6-4-3-5-14(15)18(20)23-17/h3-11H,1-2H3/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.376 kcal/mol

Physical Properties
Molecular Weight: 309.321 g/mol	logS: -5.12174	SlogP: 3.6176	Reactive groups: 0

Topological Properties
Globularity: 0.00667503	Sterimol/B1: 2.48579	Sterimol/B2: 2.56002	Sterimol/B3: 2.68133
Sterimol/B4: 8.97817	Sterimol/L: 16.743

Surface and Volume Properties
Accessible surface: 572.119	Positive charged surface: 363.564	Negative charged surface: 208.555	Volume: 291.25
Hydrophobic surface: 481.183	Hydrophilic surface: 90.936

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.