MMsINC Database Search


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

MMsINC code: MMs01902085

Type: Neutral
Formula: C₁₂H₁₇NO₂

SMILES:

O(C(=O)CC(C(N)C)c1ccccc1)C

InChI:

InChI=1/C12H17NO2/c1-9(13)11(8-12(14)15-2)10-6-4-3-5-7-10/h3-7,9,11H,8,13H2,1-2H3/t9-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5732 kcal/mol

Physical Properties
Molecular Weight: 207.273 g/mol	logS: -1.60313	SlogP: 1.6805	Reactive groups: 1

Topological Properties
Globularity: 0.174402	Sterimol/B1: 2.06179	Sterimol/B2: 3.23568	Sterimol/B3: 4.85666
Sterimol/B4: 5.31515	Sterimol/L: 13.4823

Surface and Volume Properties
Accessible surface: 429.543	Positive charged surface: 297.857	Negative charged surface: 131.687	Volume: 215.25
Hydrophobic surface: 330.534	Hydrophilic surface: 99.009

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs01902086
IBS-ZINC04859909