MMsINC Database Search


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

MMsINC code: MMs00002012

Type: Neutral
Formula: C₁₂H₁₇NO₂

SMILES:

OC(=O)CC(N)c1cc(C)c(cc1C)C

InChI:

InChI=1/C12H17NO2/c1-7-4-9(3)10(5-8(7)2)11(13)6-12(14)15/h4-5,11H,6,13H2,1-3H3,(H,14,15)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2357 kcal/mol

Physical Properties
Molecular Weight: 207.273 g/mol	logS: -2.34932	SlogP: 2.18186	Reactive groups: 0

Topological Properties
Globularity: 0.077662	Sterimol/B1: 2.88955	Sterimol/B2: 3.48526	Sterimol/B3: 4.04811
Sterimol/B4: 5.04016	Sterimol/L: 13.0576

Surface and Volume Properties
Accessible surface: 429.311	Positive charged surface: 264.28	Negative charged surface: 165.03	Volume: 213.75
Hydrophobic surface: 294.162	Hydrophilic surface: 135.149

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.