MMsINC Database Search


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

MMsINC code: MMs00532488

Type: Neutral
Formula: C₂₀H₂₃NO₄

SMILES:

Oc1c2c(c3n(CCCOC)c(C)c(c3c1)C(OCC)=O)cccc2

InChI:

InChI=1/C20H23NO4/c1-4-25-20(23)18-13(2)21(10-7-11-24-3)19-15-9-6-5-8-14(15)17(22)12-16(18)19/h5-6,8-9,12,22H,4,7,10-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8196 kcal/mol

Physical Properties
Molecular Weight: 341.407 g/mol	logS: -4.45146	SlogP: 4.28812	Reactive groups: 0

Topological Properties
Globularity: 0.0537285	Sterimol/B1: 2.22917	Sterimol/B2: 3.82498	Sterimol/B3: 4.55022
Sterimol/B4: 8.09411	Sterimol/L: 16.985

Surface and Volume Properties
Accessible surface: 621.642	Positive charged surface: 416.061	Negative charged surface: 190.465	Volume: 336.5
Hydrophobic surface: 506.34	Hydrophilic surface: 115.302

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.