MMsINC Database Search


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

MMsINC code: MMs02377842

Type: Neutral
Formula: C₁₃H₁₉NO₃

SMILES:

O(CC)c1ccc(NC(OCCCC)=O)cc1

InChI:

InChI=1/C13H19NO3/c1-3-5-10-17-13(15)14-11-6-8-12(9-7-11)16-4-2/h6-9H,3-5,10H2,1-2H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.317 kcal/mol

Physical Properties
Molecular Weight: 237.299 g/mol	logS: -3.08558	SlogP: 3.4339	Reactive groups: 0

Topological Properties
Globularity: 0.0173471	Sterimol/B1: 2.65818	Sterimol/B2: 3.02396	Sterimol/B3: 3.83723
Sterimol/B4: 3.8947	Sterimol/L: 19.2286

Surface and Volume Properties
Accessible surface: 517.444	Positive charged surface: 370.413	Negative charged surface: 147.031	Volume: 243.875
Hydrophobic surface: 402.929	Hydrophilic surface: 114.515

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.