MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01771555

Type: Neutral
Formula: C₁₃H₁₆N₂O₃

SMILES:

O=C1N(CC(O)C)C(=O)NC1Cc1ccccc1

InChI:

InChI=1/C13H16N2O3/c1-9(16)8-15-12(17)11(14-13(15)18)7-10-5-3-2-4-6-10/h2-6,9,11,16H,7-8H2,1H3,(H,14,18)/t9-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.1679 kcal/mol

Physical Properties
Molecular Weight: 248.282 g/mol	logS: -1.98853	SlogP: 0.53027	Reactive groups: 0

Topological Properties
Globularity: 0.0465983	Sterimol/B1: 2.66463	Sterimol/B2: 3.54073	Sterimol/B3: 3.88079
Sterimol/B4: 4.10966	Sterimol/L: 15.3947

Surface and Volume Properties
Accessible surface: 470.484	Positive charged surface: 289.078	Negative charged surface: 181.407	Volume: 238.375
Hydrophobic surface: 323.652	Hydrophilic surface: 146.832

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.