MMsINC Database Search


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

MMsINC code: MMs00855277

Type: Neutral
Formula: C₁₆H₁₈N₂O₄

SMILES:

O1CCN(CC1)C(=O)Cn1cc(c2c1cccc2)C(OC)=O

InChI:

InChI=1/C16H18N2O4/c1-21-16(20)13-10-18(14-5-3-2-4-12(13)14)11-15(19)17-6-8-22-9-7-17/h2-5,10H,6-9,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3076 kcal/mol

Physical Properties
Molecular Weight: 302.33 g/mol	logS: -2.30858	SlogP: 1.5531	Reactive groups: 0

Topological Properties
Globularity: 0.0818791	Sterimol/B1: 2.53995	Sterimol/B2: 3.58853	Sterimol/B3: 3.66863
Sterimol/B4: 9.65242	Sterimol/L: 14.4808

Surface and Volume Properties
Accessible surface: 544.218	Positive charged surface: 396.371	Negative charged surface: 142.153	Volume: 286.625
Hydrophobic surface: 457.964	Hydrophilic surface: 86.254

Pharmacophoric Properties
Hydrogen bond donors: 0	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.