MMsINC Database Search


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

MMsINC code: MMs01871752

Type: Neutral
Formula: C₁₂H₁₇NO₂

SMILES:

O(C)c1ccc(OC)cc1CNCC=C

InChI:

InChI=1/C12H17NO2/c1-4-7-13-9-10-8-11(14-2)5-6-12(10)15-3/h4-6,8,13H,1,7,9H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4987 kcal/mol

Physical Properties
Molecular Weight: 207.273 g/mol	logS: -1.72237	SlogP: 2.2458	Reactive groups: 0

Topological Properties
Globularity: 0.072236	Sterimol/B1: 2.44122	Sterimol/B2: 2.85095	Sterimol/B3: 3.67109
Sterimol/B4: 7.78826	Sterimol/L: 13.867

Surface and Volume Properties
Accessible surface: 467.262	Positive charged surface: 351.767	Negative charged surface: 115.495	Volume: 222
Hydrophobic surface: 376.51	Hydrophilic surface: 90.752

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

MMs01871753
IBS-ZINC03882416