MMsINC Database Search


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MMsINC code: MMs03020812

Type: Neutral
Formula: C₁₃H₁₆N₂O₃

SMILES:

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

InChI:

InChI=1/C13H16N2O3/c1-9(2)14-12(16)15-8-11(18-13(15)17)10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,14,16)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.0467 kcal/mol

Physical Properties
Molecular Weight: 248.282 g/mol	logS: -2.53363	SlogP: 2.3934	Reactive groups: 0

Topological Properties
Globularity: 0.106348	Sterimol/B1: 3.30613	Sterimol/B2: 4.25787	Sterimol/B3: 4.48157
Sterimol/B4: 4.59408	Sterimol/L: 14.3199

Surface and Volume Properties
Accessible surface: 474.758	Positive charged surface: 292.58	Negative charged surface: 182.178	Volume: 238.625
Hydrophobic surface: 340.335	Hydrophilic surface: 134.423

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.