MMsINC Database Search


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

MMsINC code: MMs00096279

Type: Neutral
Formula: C₁₈H₂₀N₂O₄

SMILES:

O(C)c1c(OC)cc(cc1OC)C(O)c1nc2c(n1C)cccc2

InChI:

InChI=1/C18H20N2O4/c1-20-13-8-6-5-7-12(13)19-18(20)16(21)11-9-14(22-2)17(24-4)15(10-11)23-3/h5-10,16,21H,1-4H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.019 kcal/mol

Physical Properties
Molecular Weight: 328.368 g/mol	logS: -3.22047	SlogP: 3.1355	Reactive groups: 0

Topological Properties
Globularity: 0.209505	Sterimol/B1: 3.53253	Sterimol/B2: 3.96275	Sterimol/B3: 5.2043
Sterimol/B4: 8.23026	Sterimol/L: 14.3018

Surface and Volume Properties
Accessible surface: 574.57	Positive charged surface: 434.66	Negative charged surface: 139.911	Volume: 315.875
Hydrophobic surface: 501.138	Hydrophilic surface: 73.432

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.