MMsINC Database Search


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MMsINC code: MMs00527345

Type: Neutral
Formula: C₁₃H₁₄N₂O₄

SMILES:

O(CC(O)CN1C=CC(=O)NC1=O)c1ccccc1

InChI:

InChI=1/C13H14N2O4/c16-10(9-19-11-4-2-1-3-5-11)8-15-7-6-12(17)14-13(15)18/h1-7,10,16H,8-9H2,(H,14,17,18)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.6837 kcal/mol

Physical Properties
Molecular Weight: 262.265 g/mol	logS: -1.94924	SlogP: 0.4918	Reactive groups: 0

Topological Properties
Globularity: 0.0679506	Sterimol/B1: 3.52747	Sterimol/B2: 3.63195	Sterimol/B3: 3.96085
Sterimol/B4: 4.13468	Sterimol/L: 16.6856

Surface and Volume Properties
Accessible surface: 487.288	Positive charged surface: 280.94	Negative charged surface: 206.348	Volume: 238.125
Hydrophobic surface: 329.98	Hydrophilic surface: 157.308

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