MMsINC Database Search


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MMsINC code: MMs00916231

Type: Neutral
Formula: C₁₃H₁₆N₂O₃

SMILES:

O(CCNC(=O)C(=O)NC1CC1)c1ccccc1

InChI:

InChI=1/C13H16N2O3/c16-12(13(17)15-10-6-7-10)14-8-9-18-11-4-2-1-3-5-11/h1-5,10H,6-9H2,(H,14,16)(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9992 kcal/mol

Physical Properties
Molecular Weight: 248.282 g/mol	logS: -2.33278	SlogP: 0.4602	Reactive groups: 0

Topological Properties
Globularity: 0.0363927	Sterimol/B1: 2.84097	Sterimol/B2: 3.1442	Sterimol/B3: 3.51193
Sterimol/B4: 5.5179	Sterimol/L: 16.8343

Surface and Volume Properties
Accessible surface: 523.264	Positive charged surface: 330.003	Negative charged surface: 193.261	Volume: 244.375
Hydrophobic surface: 371.509	Hydrophilic surface: 151.755

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.