MMsINC Database Search


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

MMsINC code: MMs02207868

Type: Neutral
Formula: C₁₈H₂₀N₂O₅

SMILES:

O(C)c1c(OC)cc(cc1OC)/C(=N\Nc1ccc(cc1)C(O)=O)/C

InChI:

InChI=1/C18H20N2O5/c1-11(19-20-14-7-5-12(6-8-14)18(21)22)13-9-15(23-2)17(25-4)16(10-13)24-3/h5-10,20H,1-4H3,(H,21,22)/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.172 kcal/mol

Physical Properties
Molecular Weight: 344.367 g/mol	logS: -3.43361	SlogP: 3.2467	Reactive groups: 0

Topological Properties
Globularity: 0.0138534	Sterimol/B1: 1.969	Sterimol/B2: 2.76836	Sterimol/B3: 2.82847
Sterimol/B4: 8.96881	Sterimol/L: 17.7353

Surface and Volume Properties
Accessible surface: 617.053	Positive charged surface: 443.344	Negative charged surface: 173.709	Volume: 326.5
Hydrophobic surface: 480.66	Hydrophilic surface: 136.393

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02207869
NANOSIN-ZINC04587145