MMsINC Database Search


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

MMsINC code: MMs02668355

Type: Neutral
Formula: C₁₂H₁₇NO₃

SMILES:

O(C)c1cc(NC(=O)CCC)ccc1OC

InChI:

InChI=1/C12H17NO3/c1-4-5-12(14)13-9-6-7-10(15-2)11(8-9)16-3/h6-8H,4-5H2,1-3H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2608 kcal/mol

Physical Properties
Molecular Weight: 223.272 g/mol	logS: -2.41208	SlogP: 2.4424	Reactive groups: 0

Topological Properties
Globularity: 0.0273195	Sterimol/B1: 2.66036	Sterimol/B2: 3.01749	Sterimol/B3: 4.16565
Sterimol/B4: 5.38644	Sterimol/L: 15.0291

Surface and Volume Properties
Accessible surface: 475.72	Positive charged surface: 373.414	Negative charged surface: 102.305	Volume: 222.5
Hydrophobic surface: 390.457	Hydrophilic surface: 85.263

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.