MMsINC Database Search


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

MMsINC code: MMs02138449

Type: Neutral
Formula: C₁₄H₁₉NO₂

SMILES:

O(C(=O)C(=C(C)C)c1ccc(N(C)C)cc1)C

InChI:

InChI=1/C14H19NO2/c1-10(2)13(14(16)17-5)11-6-8-12(9-7-11)15(3)4/h6-9H,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3307 kcal/mol

Physical Properties
Molecular Weight: 233.311 g/mol	logS: -2.86064	SlogP: 2.719	Reactive groups: 0

Topological Properties
Globularity: 0.106513	Sterimol/B1: 3.33927	Sterimol/B2: 3.35395	Sterimol/B3: 3.60288
Sterimol/B4: 7.2008	Sterimol/L: 12.9656

Surface and Volume Properties
Accessible surface: 484.942	Positive charged surface: 384.471	Negative charged surface: 100.47	Volume: 248.75
Hydrophobic surface: 457.362	Hydrophilic surface: 27.58

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.