MMsINC Database Search


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

MMsINC code: MMs00096169

Type: Neutral
Formula: C₁₃H₁₇NO₃

SMILES:

O1CCN(CC1)C(=O)Cc1ccc(OC)cc1

InChI:

InChI=1/C13H17NO3/c1-16-12-4-2-11(3-5-12)10-13(15)14-6-8-17-9-7-14/h2-5H,6-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5651 kcal/mol

Physical Properties
Molecular Weight: 235.283 g/mol	logS: -1.82835	SlogP: 1.09647	Reactive groups: 0

Topological Properties
Globularity: 0.0875347	Sterimol/B1: 2.69045	Sterimol/B2: 3.38218	Sterimol/B3: 3.61873
Sterimol/B4: 4.879	Sterimol/L: 15.1512

Surface and Volume Properties
Accessible surface: 470.461	Positive charged surface: 367.793	Negative charged surface: 102.668	Volume: 233
Hydrophobic surface: 421.379	Hydrophilic surface: 49.082

Pharmacophoric Properties
Hydrogen bond donors: 0	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.