MMsINC Database Search


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MMsINC code: MMs01243324

Type: Neutral
Formula: C₁₃H₁₈N₂O₄

SMILES:

O(CC)C(=O)NC(NC(OCC)=O)c1ccccc1

InChI:

InChI=1/C13H18N2O4/c1-3-18-12(16)14-11(15-13(17)19-4-2)10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3,(H,14,16)(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-27.5027 kcal/mol

Physical Properties
Molecular Weight: 266.297 g/mol	logS: -2.39237	SlogP: 2.2729	Reactive groups: 0

Topological Properties
Globularity: 0.0527032	Sterimol/B1: 2.25713	Sterimol/B2: 2.44122	Sterimol/B3: 3.54554
Sterimol/B4: 10.2848	Sterimol/L: 14.1947

Surface and Volume Properties
Accessible surface: 542.252	Positive charged surface: 357.84	Negative charged surface: 184.412	Volume: 259.125
Hydrophobic surface: 398.432	Hydrophilic surface: 143.82

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