MMsINC Database Search


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MMsINC code: MMs00345318

Type: Neutral
Formula: C₁₃H₁₆N₂O₃

SMILES:

O1N=C(CC1C(=O)NC(C)C)c1ccccc1O

InChI:

InChI=1/C13H16N2O3/c1-8(2)14-13(17)12-7-10(15-18-12)9-5-3-4-6-11(9)16/h3-6,8,12,16H,7H2,1-2H3,(H,14,17)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0066 kcal/mol

Physical Properties
Molecular Weight: 248.282 g/mol	logS: -2.41314	SlogP: 1.4098	Reactive groups: 0

Topological Properties
Globularity: 0.0252603	Sterimol/B1: 2.72239	Sterimol/B2: 2.77656	Sterimol/B3: 3.24235
Sterimol/B4: 5.76856	Sterimol/L: 15.5084

Surface and Volume Properties
Accessible surface: 484.475	Positive charged surface: 302.048	Negative charged surface: 182.428	Volume: 240.25
Hydrophobic surface: 319.253	Hydrophilic surface: 165.222

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