MMsINC Database Search


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

MMsINC code: MMs00764004

Type: Neutral
Formula: C₁₄H₁₉NO₃

SMILES:

O(C(=O)c1ccccc1NC(=O)C(C)(C)C)CC

InChI:

InChI=1/C14H19NO3/c1-5-18-12(16)10-8-6-7-9-11(10)15-13(17)14(2,3)4/h6-9H,5H2,1-4H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.58 kcal/mol

Physical Properties
Molecular Weight: 249.31 g/mol	logS: -2.90858	SlogP: 2.8479	Reactive groups: 0

Topological Properties
Globularity: 0.0664501	Sterimol/B1: 2.52065	Sterimol/B2: 3.23767	Sterimol/B3: 3.63182
Sterimol/B4: 8.1142	Sterimol/L: 13.7506

Surface and Volume Properties
Accessible surface: 500.47	Positive charged surface: 332.557	Negative charged surface: 167.913	Volume: 254.25
Hydrophobic surface: 381.907	Hydrophilic surface: 118.563

Pharmacophoric Properties
Hydrogen bond donors: 1	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.