MMsINC Database Search


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

MMsINC code: MMs02693132

Type: Neutral
Formula: C₁₃H₁₇NO₃

SMILES:

O(C)c1cc(ccc1OC)\C=C\C(=O)NCC

InChI:

InChI=1/C13H17NO3/c1-4-14-13(15)8-6-10-5-7-11(16-2)12(9-10)17-3/h5-9H,4H2,1-3H3,(H,14,15)/b8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7243 kcal/mol

Physical Properties
Molecular Weight: 235.283 g/mol	logS: -2.4648	SlogP: 1.8531	Reactive groups: 0

Topological Properties
Globularity: 0.0113445	Sterimol/B1: 2.37521	Sterimol/B2: 2.37719	Sterimol/B3: 3.85041
Sterimol/B4: 5.70471	Sterimol/L: 16.1873

Surface and Volume Properties
Accessible surface: 498.631	Positive charged surface: 366.153	Negative charged surface: 132.478	Volume: 237.875
Hydrophobic surface: 405.379	Hydrophilic surface: 93.252

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.