MMsINC Database Search


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MMsINC code: MMs00287952

Type: Neutral
Formula: C₁₃H₁₆N₂O₄

SMILES:

O1CCN(CC1)C(=O)Nc1ccc(cc1)C(OC)=O

InChI:

InChI=1/C13H16N2O4/c1-18-12(16)10-2-4-11(5-3-10)14-13(17)15-6-8-19-9-7-15/h2-5H,6-9H2,1H3,(H,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8575 kcal/mol

Physical Properties
Molecular Weight: 264.281 g/mol	logS: -1.99541	SlogP: 1.3373	Reactive groups: 0

Topological Properties
Globularity: 0.0232888	Sterimol/B1: 2.88579	Sterimol/B2: 3.01644	Sterimol/B3: 3.32428
Sterimol/B4: 5.07007	Sterimol/L: 16.1707

Surface and Volume Properties
Accessible surface: 493.74	Positive charged surface: 376.522	Negative charged surface: 117.219	Volume: 247.25
Hydrophobic surface: 404.473	Hydrophilic surface: 89.267

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

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Ions/Tautomers related molecules: no related molecules available.