MMsINC Database Search


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

MMsINC code: MMs03451799

Type: Neutral
Formula: C₁₂H₁₉NO₄

SMILES:

O(CCOCCOCCO)c1ccccc1N

InChI:

InChI=1/C12H19NO4/c13-11-3-1-2-4-12(11)17-10-9-16-8-7-15-6-5-14/h1-4,14H,5-10,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0268 kcal/mol

Physical Properties
Molecular Weight: 241.287 g/mol	logS: -1.23888	SlogP: 0.6731	Reactive groups: 0

Topological Properties
Globularity: 0.140961	Sterimol/B1: 2.79727	Sterimol/B2: 3.59608	Sterimol/B3: 4.61624
Sterimol/B4: 5.84844	Sterimol/L: 14.9737

Surface and Volume Properties
Accessible surface: 534.503	Positive charged surface: 422.401	Negative charged surface: 112.103	Volume: 241.375
Hydrophobic surface: 416.184	Hydrophilic surface: 118.319

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.