MMsINC Database Search


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

MMsINC code: MMs00920483

Type: Neutral
Formula: C₁₆H₁₆N₂O₄

SMILES:

o1nc(c2CCCCc12)C(=O)Nc1ccccc1C(OC)=O

InChI:

InChI=1/C16H16N2O4/c1-21-16(20)10-6-2-4-8-12(10)17-15(19)14-11-7-3-5-9-13(11)22-18-14/h2,4,6,8H,3,5,7,9H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7471 kcal/mol

Physical Properties
Molecular Weight: 300.314 g/mol	logS: -3.62468	SlogP: 2.59224	Reactive groups: 0

Topological Properties
Globularity: 0.0368698	Sterimol/B1: 1.969	Sterimol/B2: 2.84862	Sterimol/B3: 3.54781
Sterimol/B4: 8.70281	Sterimol/L: 15.3826

Surface and Volume Properties
Accessible surface: 536.541	Positive charged surface: 371.945	Negative charged surface: 164.596	Volume: 275
Hydrophobic surface: 449.492	Hydrophilic surface: 87.049

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.