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MMsINC code: MMs01391893

Type: Neutral
Formula: C₁₂H₁₆N₂O₄

SMILES:

OC(=O)C(NCCO)CC(=O)Nc1ccccc1

InChI:

InChI=1/C12H16N2O4/c15-7-6-13-10(12(17)18)8-11(16)14-9-4-2-1-3-5-9/h1-5,10,13,15H,6-8H2,(H,14,16)(H,17,18)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.088 kcal/mol

Physical Properties
Molecular Weight: 252.27 g/mol	logS: -1.02913	SlogP: 0.0503	Reactive groups: 0

Topological Properties
Globularity: 0.0978822	Sterimol/B1: 3.35594	Sterimol/B2: 3.74946	Sterimol/B3: 3.97091
Sterimol/B4: 5.94652	Sterimol/L: 13.3634

Surface and Volume Properties
Accessible surface: 487.345	Positive charged surface: 329.425	Negative charged surface: 157.92	Volume: 235.75
Hydrophobic surface: 312.476	Hydrophilic surface: 174.869

Pharmacophoric Properties
Hydrogen bond donors: 5	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.