MMsINC Database Search


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

MMsINC code: MMs00110374

Type: Neutral
Formula: C₁₂H₁₇NO₂

SMILES:

O(C)c1cc(ccc1)C(=O)NCC(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5911 kcal/mol

Physical Properties
Molecular Weight: 207.273 g/mol	logS: -2.31214	SlogP: 2.081	Reactive groups: 0

Topological Properties
Globularity: 0.0282951	Sterimol/B1: 2.42265	Sterimol/B2: 3.04981	Sterimol/B3: 3.57928
Sterimol/B4: 5.07301	Sterimol/L: 15.5638

Surface and Volume Properties
Accessible surface: 450.285	Positive charged surface: 311.844	Negative charged surface: 138.441	Volume: 219.125
Hydrophobic surface: 358.071	Hydrophilic surface: 92.214

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.