MMsINC Database Search


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

MMsINC code: MMs00453119

Type: Neutral
Formula: C₁₃H₁₆N₂O₃

SMILES:

OC(=O)C(NC(=O)NCC=C)Cc1ccccc1

InChI:

InChI=1/C13H16N2O3/c1-2-8-14-13(18)15-11(12(16)17)9-10-6-4-3-5-7-10/h2-7,11H,1,8-9H2,(H,16,17)(H2,14,15,18)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.5041 kcal/mol

Physical Properties
Molecular Weight: 248.282 g/mol	logS: -1.92577	SlogP: 1.16747	Reactive groups: 1

Topological Properties
Globularity: 0.109668	Sterimol/B1: 3.13692	Sterimol/B2: 3.72331	Sterimol/B3: 4.24969
Sterimol/B4: 7.55408	Sterimol/L: 12.9233

Surface and Volume Properties
Accessible surface: 507.076	Positive charged surface: 296.795	Negative charged surface: 210.281	Volume: 241.625
Hydrophobic surface: 308.036	Hydrophilic surface: 199.04

Pharmacophoric Properties
Hydrogen bond donors: 4	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

search links for this molecule:

Ions/Tautomers related molecules

MMs00453120
AURORAFEINCHEMIE-ZINC02405258