MMsINC Database Search


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MMsINC code: MMs00064644

Type: Neutral
Formula: C₁₃H₁₄N₂O₄

SMILES:

O1c2cc(ccc2OC1)CNC1CC(=O)N(C)C1=O

InChI:

InChI=1/C13H14N2O4/c1-15-12(16)5-9(13(15)17)14-6-8-2-3-10-11(4-8)19-7-18-10/h2-4,9,14H,5-7H2,1H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9526 kcal/mol

Physical Properties
Molecular Weight: 262.265 g/mol	logS: -1.56513	SlogP: 0.5286	Reactive groups: 0

Topological Properties
Globularity: 0.0536851	Sterimol/B1: 2.90298	Sterimol/B2: 2.99585	Sterimol/B3: 3.74099
Sterimol/B4: 5.41044	Sterimol/L: 15.3923

Surface and Volume Properties
Accessible surface: 477.281	Positive charged surface: 329.029	Negative charged surface: 148.252	Volume: 236.875
Hydrophobic surface: 323.137	Hydrophilic surface: 154.144

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

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Ions/Tautomers related molecules: no related molecules available.