MMsINC Database Search


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

MMsINC code: MMs00495057

Type: Neutral
Formula: C₁₅H₁₉NO₃

SMILES:

O(C(=O)C)c1ccc(cc1)C(=O)N1CCCCCC1

InChI:

InChI=1/C15H19NO3/c1-12(17)19-14-8-6-13(7-9-14)15(18)16-10-4-2-3-5-11-16/h6-9H,2-5,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1594 kcal/mol

Physical Properties
Molecular Weight: 261.321 g/mol	logS: -2.73446	SlogP: 2.6281	Reactive groups: 0

Topological Properties
Globularity: 0.108615	Sterimol/B1: 3.0477	Sterimol/B2: 3.29389	Sterimol/B3: 4.16233
Sterimol/B4: 5.40695	Sterimol/L: 14.7613

Surface and Volume Properties
Accessible surface: 487.744	Positive charged surface: 325.436	Negative charged surface: 162.308	Volume: 259.5
Hydrophobic surface: 416.361	Hydrophilic surface: 71.383

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.