MMsINC Database Search


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

MMsINC code: MMs03291039

Type: Neutral
Formula: C₁₁H₁₅NO₂

SMILES:

O(C)c1ccccc1CC(=O)N(C)C

InChI:

InChI=1/C11H15NO2/c1-12(2)11(13)8-9-6-4-5-7-10(9)14-3/h4-7H,8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.606 kcal/mol

Physical Properties
Molecular Weight: 193.246 g/mol	logS: -1.53687	SlogP: 1.32587	Reactive groups: 0

Topological Properties
Globularity: 0.133142	Sterimol/B1: 2.34542	Sterimol/B2: 4.7295	Sterimol/B3: 4.86451
Sterimol/B4: 4.97451	Sterimol/L: 12.0576

Surface and Volume Properties
Accessible surface: 421.378	Positive charged surface: 336.037	Negative charged surface: 85.3409	Volume: 203.5
Hydrophobic surface: 393.825	Hydrophilic surface: 27.553

Pharmacophoric Properties
Hydrogen bond donors: 0	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.