MMsINC Database Search


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

MMsINC code: MMs00484861

Type: Neutral
Formula: C₁₂H₁₆N₂O₃

SMILES:

O(C(=O)C(NC(=O)C)Cc1ccc(N)cc1)C

InChI:

InChI=1/C12H16N2O3/c1-8(15)14-11(12(16)17-2)7-9-3-5-10(13)6-4-9/h3-6,11H,7,13H2,1-2H3,(H,14,15)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1454 kcal/mol

Physical Properties
Molecular Weight: 236.271 g/mol	logS: -1.72889	SlogP: 0.48897	Reactive groups: 0

Topological Properties
Globularity: 0.060278	Sterimol/B1: 2.12601	Sterimol/B2: 2.7001	Sterimol/B3: 3.34362
Sterimol/B4: 7.78946	Sterimol/L: 13.7712

Surface and Volume Properties
Accessible surface: 461.115	Positive charged surface: 320.883	Negative charged surface: 140.232	Volume: 231
Hydrophobic surface: 333.227	Hydrophilic surface: 127.888

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.