MMsINC Database Search


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

MMsINC code: MMs02357352

Type: Neutral
Formula: C₁₂H₁₃NO₂

SMILES:

O=C1c2c(N(C)C(=O)C1(C)C)cccc2

InChI:

InChI=1/C12H13NO2/c1-12(2)10(14)8-6-4-5-7-9(8)13(3)11(12)15/h4-7H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6837 kcal/mol

Physical Properties
Molecular Weight: 203.241 g/mol	logS: -2.22019	SlogP: 1.8719	Reactive groups: 0

Topological Properties
Globularity: 0.142101	Sterimol/B1: 2.01486	Sterimol/B2: 3.92842	Sterimol/B3: 4.78189
Sterimol/B4: 5.44212	Sterimol/L: 11.1472

Surface and Volume Properties
Accessible surface: 387.606	Positive charged surface: 242.382	Negative charged surface: 145.223	Volume: 201.625
Hydrophobic surface: 298.215	Hydrophilic surface: 89.391

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.