MMsINC Database Search


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

MMsINC code: MMs03068675

Type: Neutral
Formula: C₁₄H₁₉NO₂

SMILES:

OC(=O)C1N(CCC1)Cc1c(cccc1C)C

InChI:

InChI=1/C14H19NO2/c1-10-5-3-6-11(2)12(10)9-15-8-4-7-13(15)14(16)17/h3,5-6,13H,4,7-9H2,1-2H3,(H,16,17)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9985 kcal/mol

Physical Properties
Molecular Weight: 233.311 g/mol	logS: -2.75239	SlogP: 2.61884	Reactive groups: 0

Topological Properties
Globularity: 0.149195	Sterimol/B1: 2.13732	Sterimol/B2: 3.52124	Sterimol/B3: 3.52299
Sterimol/B4: 6.90312	Sterimol/L: 12.3286

Surface and Volume Properties
Accessible surface: 439.568	Positive charged surface: 297.982	Negative charged surface: 141.586	Volume: 239.5
Hydrophobic surface: 358.911	Hydrophilic surface: 80.657

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.