MMsINC Database Search


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

MMsINC code: MMs00484504

Type: Neutral
Formula: C₁₂H₁₆N₂O₄

SMILES:

OC(=O)C(NC(=O)C(N)Cc1ccccc1)CO

InChI:

InChI=1/C12H16N2O4/c13-9(6-8-4-2-1-3-5-8)11(16)14-10(7-15)12(17)18/h1-5,9-10,15H,6-7,13H2,(H,14,16)(H,17,18)/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9841 kcal/mol

Physical Properties
Molecular Weight: 252.27 g/mol	logS: -1.07714	SlogP: -0.88193	Reactive groups: 0

Topological Properties
Globularity: 0.0783599	Sterimol/B1: 3.47528	Sterimol/B2: 3.51854	Sterimol/B3: 3.62927
Sterimol/B4: 4.7671	Sterimol/L: 14.3368

Surface and Volume Properties
Accessible surface: 480.231	Positive charged surface: 303.575	Negative charged surface: 176.656	Volume: 235.5
Hydrophobic surface: 271.353	Hydrophilic surface: 208.878

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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.