MMsINC Database Search


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MMsINC code: MMs00107817

Type: Neutral
Formula: C₁₃H₁₆N₂O₃

SMILES:

OC(=O)c1ccccc1C(=O)N1CCN(CC1)C

InChI:

InChI=1/C13H16N2O3/c1-14-6-8-15(9-7-14)12(16)10-4-2-3-5-11(10)13(17)18/h2-5H,6-9H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9124 kcal/mol

Physical Properties
Molecular Weight: 248.282 g/mol	logS: -1.44115	SlogP: 0.7724	Reactive groups: 0

Topological Properties
Globularity: 0.167937	Sterimol/B1: 2.20152	Sterimol/B2: 4.34425	Sterimol/B3: 5.12419
Sterimol/B4: 5.36259	Sterimol/L: 13.0952

Surface and Volume Properties
Accessible surface: 451.236	Positive charged surface: 334.668	Negative charged surface: 116.569	Volume: 237.25
Hydrophobic surface: 345.258	Hydrophilic surface: 105.978

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.