MMsINC Database Search


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

MMsINC code: MMs00740602

Type: Neutral
Formula: C₁₃H₁₄N₂O₄

SMILES:

O=C1N(C(=O)CC1)c1ccc(cc1)C(=O)NCCO

InChI:

InChI=1/C13H14N2O4/c16-8-7-14-13(19)9-1-3-10(4-2-9)15-11(17)5-6-12(15)18/h1-4,16H,5-8H2,(H,14,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8129 kcal/mol

Physical Properties
Molecular Weight: 262.265 g/mol	logS: -1.72456	SlogP: 0.0621	Reactive groups: 0

Topological Properties
Globularity: 0.0369053	Sterimol/B1: 2.4839	Sterimol/B2: 3.10604	Sterimol/B3: 3.97966
Sterimol/B4: 5.68735	Sterimol/L: 15.5993

Surface and Volume Properties
Accessible surface: 487.243	Positive charged surface: 305.479	Negative charged surface: 181.764	Volume: 237.375
Hydrophobic surface: 318.32	Hydrophilic surface: 168.923

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.