MMsINC Database Search


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

MMsINC code: MMs02259363

Type: Neutral
Formula: C₁₂H₁₅NO₂

SMILES:

O=C(C(NC(=O)C)(C)c1ccccc1)C

InChI:

InChI=1/C12H15NO2/c1-9(14)12(3,13-10(2)15)11-7-5-4-6-8-11/h4-8H,1-3H3,(H,13,15)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2987 kcal/mol

Physical Properties
Molecular Weight: 205.257 g/mol	logS: -2.20429	SlogP: 1.9384	Reactive groups: 0

Topological Properties
Globularity: 0.22435	Sterimol/B1: 2.13958	Sterimol/B2: 2.64152	Sterimol/B3: 5.53241
Sterimol/B4: 6.18088	Sterimol/L: 11.8742

Surface and Volume Properties
Accessible surface: 414.563	Positive charged surface: 233.636	Negative charged surface: 180.927	Volume: 208.125
Hydrophobic surface: 347.633	Hydrophilic surface: 66.93

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