MMsINC Database Search


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

MMsINC code: MMs00589770

Type: Neutral
Formula: C₁₆H₁₇NO₃

SMILES:

O(CC(=O)Nc1ccc(OCC)cc1)c1ccccc1

InChI:

InChI=1/C16H17NO3/c1-2-19-15-10-8-13(9-11-15)17-16(18)12-20-14-6-4-3-5-7-14/h3-11H,2,12H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7581 kcal/mol

Physical Properties
Molecular Weight: 271.316 g/mol	logS: -3.80928	SlogP: 3.1028	Reactive groups: 0

Topological Properties
Globularity: 0.0115039	Sterimol/B1: 2.59628	Sterimol/B2: 2.91376	Sterimol/B3: 3.43388
Sterimol/B4: 4.29841	Sterimol/L: 19.7664

Surface and Volume Properties
Accessible surface: 543.049	Positive charged surface: 341.64	Negative charged surface: 201.409	Volume: 269.875
Hydrophobic surface: 457.508	Hydrophilic surface: 85.541

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.