MMsINC Database Search


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

MMsINC code: MMs02405493

Type: Neutral
Formula: C₁₈H₂₁NO₅

SMILES:

O(C)c1cc(ccc1OC)C\C(=N\O)\c1cc(OC)c(OC)cc1

InChI:

InChI=1/C18H21NO5/c1-21-15-7-5-12(10-17(15)23-3)9-14(19-20)13-6-8-16(22-2)18(11-13)24-4/h5-8,10-11,20H,9H2,1-4H3/b19-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.291 kcal/mol

Physical Properties
Molecular Weight: 331.368 g/mol	logS: -3.5359	SlogP: 3.14197	Reactive groups: 0

Topological Properties
Globularity: 0.118796	Sterimol/B1: 2.30029	Sterimol/B2: 5.67151	Sterimol/B3: 5.7353
Sterimol/B4: 6.02426	Sterimol/L: 15.3704

Surface and Volume Properties
Accessible surface: 595.444	Positive charged surface: 479.44	Negative charged surface: 116.004	Volume: 319.375
Hydrophobic surface: 498.113	Hydrophilic surface: 97.331

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.