MMsINC Database Search


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MMsINC code: MMs02855492

Type: Neutral
Formula: C₁₃H₁₆N₂O₃

SMILES:

O1C(CN(C(=O)NCCC)C1=O)c1ccccc1

InChI:

InChI=1/C13H16N2O3/c1-2-8-14-12(16)15-9-11(18-13(15)17)10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H,14,16)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.1748 kcal/mol

Physical Properties
Molecular Weight: 248.282 g/mol	logS: -2.40819	SlogP: 2.395	Reactive groups: 0

Topological Properties
Globularity: 0.0850199	Sterimol/B1: 2.82493	Sterimol/B2: 3.76082	Sterimol/B3: 4.08026
Sterimol/B4: 6.37329	Sterimol/L: 14.913

Surface and Volume Properties
Accessible surface: 490.72	Positive charged surface: 308.733	Negative charged surface: 181.987	Volume: 240.875
Hydrophobic surface: 361.44	Hydrophilic surface: 129.28

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.