MMsINC Database Search


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

MMsINC code: MMs02693246

Type: Neutral
Formula: C₁₅H₂₀N₂O₅

SMILES:

O(C)c1cc(OC)c(OC)cc1C(=O)N1CCN(CC1)C=O

InChI:

InChI=1/C15H20N2O5/c1-20-12-9-14(22-3)13(21-2)8-11(12)15(19)17-6-4-16(10-18)5-7-17/h8-10H,4-7H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.094 kcal/mol

Physical Properties
Molecular Weight: 308.334 g/mol	logS: -1.68786	SlogP: 0.6266	Reactive groups: 0

Topological Properties
Globularity: 0.123931	Sterimol/B1: 2.50706	Sterimol/B2: 3.4504	Sterimol/B3: 4.735
Sterimol/B4: 9.70142	Sterimol/L: 15.0432

Surface and Volume Properties
Accessible surface: 544.267	Positive charged surface: 456.301	Negative charged surface: 87.9659	Volume: 289.5
Hydrophobic surface: 435.319	Hydrophilic surface: 108.948

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.