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MMsINC code: MMs00482883

Type: Neutral
Formula: C₁₂H₁₆N₂O₄

SMILES:

OC(=O)C(NC(=O)C(N)CO)Cc1ccccc1

InChI:

InChI=1/C12H16N2O4/c13-9(7-15)11(16)14-10(12(17)18)6-8-4-2-1-3-5-8/h1-5,9-10,15H,6-7,13H2,(H,14,16)(H,17,18)/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.267 kcal/mol

Physical Properties
Molecular Weight: 252.27 g/mol	logS: -1.07714	SlogP: -0.88193	Reactive groups: 0

Topological Properties
Globularity: 0.140464	Sterimol/B1: 2.41033	Sterimol/B2: 3.47879	Sterimol/B3: 3.4863
Sterimol/B4: 8.36472	Sterimol/L: 12.7481

Surface and Volume Properties
Accessible surface: 476.51	Positive charged surface: 299.102	Negative charged surface: 177.407	Volume: 236.5
Hydrophobic surface: 259.812	Hydrophilic surface: 216.698

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.