MMsINC Database Search


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

MMsINC code: MMs01584374

Type: Neutral
Formula: C₁₆H₂₁NO₄

SMILES:

Oc1ccccc1C(OCC(=O)NC1CCC(CC1)C)=O

InChI:

InChI=1/C16H21NO4/c1-11-6-8-12(9-7-11)17-15(19)10-21-16(20)13-4-2-3-5-14(13)18/h2-5,11-12,18H,6-10H2,1H3,(H,17,19)/t11-,12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7218 kcal/mol

Physical Properties
Molecular Weight: 291.347 g/mol	logS: -3.56359	SlogP: 2.2439	Reactive groups: 0

Topological Properties
Globularity: 0.0526015	Sterimol/B1: 2.67832	Sterimol/B2: 2.78815	Sterimol/B3: 5.21274
Sterimol/B4: 5.61524	Sterimol/L: 17.2526

Surface and Volume Properties
Accessible surface: 550.157	Positive charged surface: 373.892	Negative charged surface: 176.265	Volume: 285.5
Hydrophobic surface: 417.677	Hydrophilic surface: 132.48

Pharmacophoric Properties
Hydrogen bond donors: 2	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.