MMsINC Database Search


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

MMsINC code: MMs03020807

Type: Neutral
Formula: C₁₄H₁₈N₂O₃

SMILES:

O1C(CN(C(=O)NCCCC)C1=O)c1ccccc1

InChI:

InChI=1/C14H18N2O3/c1-2-3-9-15-13(17)16-10-12(19-14(16)18)11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3,(H,15,17)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.2875 kcal/mol

Physical Properties
Molecular Weight: 262.309 g/mol	logS: -2.92341	SlogP: 2.7851	Reactive groups: 0

Topological Properties
Globularity: 0.069724	Sterimol/B1: 2.65569	Sterimol/B2: 3.78561	Sterimol/B3: 4.05423
Sterimol/B4: 7.02007	Sterimol/L: 16.065

Surface and Volume Properties
Accessible surface: 511.883	Positive charged surface: 331.27	Negative charged surface: 180.613	Volume: 259.625
Hydrophobic surface: 388.194	Hydrophilic surface: 123.689

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.