MMsINC Database Search


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

MMsINC code: MMs02144356

Type: Neutral
Formula: C₁₃H₁₇NO₃

SMILES:

OC1CCCN(C1)C(OCc1ccccc1)=O

InChI:

InChI=1/C13H17NO3/c15-12-7-4-8-14(9-12)13(16)17-10-11-5-2-1-3-6-11/h1-3,5-6,12,15H,4,7-10H2/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.2853 kcal/mol

Physical Properties
Molecular Weight: 235.283 g/mol	logS: -1.85168	SlogP: 2.0463	Reactive groups: 0

Topological Properties
Globularity: 0.0854521	Sterimol/B1: 3.45587	Sterimol/B2: 3.47228	Sterimol/B3: 3.71868
Sterimol/B4: 4.90771	Sterimol/L: 14.8036

Surface and Volume Properties
Accessible surface: 479.535	Positive charged surface: 330.911	Negative charged surface: 148.624	Volume: 231.375
Hydrophobic surface: 389.137	Hydrophilic surface: 90.398

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.