MMsINC Database Search


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

MMsINC code: MMs00464448

Type: Neutral
Formula: C₁₆H₁₈N₂O₄

SMILES:

O1C(N2C(CCC2=O)C(=O)NCCC)c2c(cccc2)C1=O

InChI:

InChI=1/C16H18N2O4/c1-2-9-17-14(20)12-7-8-13(19)18(12)15-10-5-3-4-6-11(10)16(21)22-15/h3-6,12,15H,2,7-9H2,1H3,(H,17,20)/t12-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7649 kcal/mol

Physical Properties
Molecular Weight: 302.33 g/mol	logS: -2.7704	SlogP: 1.4683	Reactive groups: 0

Topological Properties
Globularity: 0.118552	Sterimol/B1: 2.44024	Sterimol/B2: 4.4956	Sterimol/B3: 4.82356
Sterimol/B4: 7.08801	Sterimol/L: 15.8553

Surface and Volume Properties
Accessible surface: 539.009	Positive charged surface: 339.918	Negative charged surface: 199.091	Volume: 281
Hydrophobic surface: 393.86	Hydrophilic surface: 145.149

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.