MMsINC Database Search


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

MMsINC code: MMs00487577

Type: Neutral
Formula: C₁₁H₁₅NO₂

SMILES:

Oc1ccc(cc1)C(=O)CCN(C)C

InChI:

InChI=1/C11H15NO2/c1-12(2)8-7-11(14)9-3-5-10(13)6-4-9/h3-6,13H,7-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0766 kcal/mol

Physical Properties
Molecular Weight: 193.246 g/mol	logS: -1.10765	SlogP: 1.5266	Reactive groups: 0

Topological Properties
Globularity: 0.0352734	Sterimol/B1: 2.44037	Sterimol/B2: 2.44854	Sterimol/B3: 3.44433
Sterimol/B4: 5.22661	Sterimol/L: 14.215

Surface and Volume Properties
Accessible surface: 425.833	Positive charged surface: 312.546	Negative charged surface: 113.287	Volume: 200.25
Hydrophobic surface: 339.074	Hydrophilic surface: 86.759

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs00487578
CHEMBLOCK-ZINC00036649