MMsINC Database Search


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

MMsINC code: MMs00109214

Type: Neutral
Formula: C₂₀H₂₅NO₄

SMILES:

O=C1C(C(OC)=O)C(CC(Nc2ccccc2)=C1C(=O)CCC)(C)C

InChI:

InChI=1/C20H25NO4/c1-5-9-15(22)16-14(21-13-10-7-6-8-11-13)12-20(2,3)17(18(16)23)19(24)25-4/h6-8,10-11,17,21H,5,9,12H2,1-4H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.827 kcal/mol

Physical Properties
Molecular Weight: 343.423 g/mol	logS: -4.57697	SlogP: 3.51	Reactive groups: 1

Topological Properties
Globularity: 0.236639	Sterimol/B1: 2.52717	Sterimol/B2: 3.8029	Sterimol/B3: 5.02155
Sterimol/B4: 9.84697	Sterimol/L: 13.9806

Surface and Volume Properties
Accessible surface: 598.204	Positive charged surface: 405.812	Negative charged surface: 192.392	Volume: 339.5
Hydrophobic surface: 472.704	Hydrophilic surface: 125.5

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