MMsINC Database Search


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MMsINC code: MMs01263242

Type: Neutral
Formula: C₁₃H₁₆N₂O₃

SMILES:

O(CC(=O)NCC(=O)NCC=C)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5598 kcal/mol

Physical Properties
Molecular Weight: 248.282 g/mol	logS: -2.27663	SlogP: 0.4838	Reactive groups: 0

Topological Properties
Globularity: 0.0108821	Sterimol/B1: 2.21383	Sterimol/B2: 3.30333	Sterimol/B3: 3.82603
Sterimol/B4: 4.0223	Sterimol/L: 19.2941

Surface and Volume Properties
Accessible surface: 529.063	Positive charged surface: 328.659	Negative charged surface: 200.405	Volume: 244.875
Hydrophobic surface: 350.571	Hydrophilic surface: 178.492

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.