MMsINC Database Search


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

MMsINC code: MMs02285493

Type: Neutral
Formula: C₁₇H₁₉NO₃

SMILES:

Oc1cc(ccc1O)CCC(=O)NCCc1ccccc1

InChI:

InChI=1/C17H19NO3/c19-15-8-6-14(12-16(15)20)7-9-17(21)18-11-10-13-4-2-1-3-5-13/h1-6,8,12,19-20H,7,9-11H2,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6176 kcal/mol

Physical Properties
Molecular Weight: 285.343 g/mol	logS: -2.57987	SlogP: 2.38924	Reactive groups: 0

Topological Properties
Globularity: 0.0258048	Sterimol/B1: 2.91654	Sterimol/B2: 3.63006	Sterimol/B3: 3.83121
Sterimol/B4: 3.94535	Sterimol/L: 19.5387

Surface and Volume Properties
Accessible surface: 573.119	Positive charged surface: 359.028	Negative charged surface: 214.091	Volume: 284.75
Hydrophobic surface: 426.157	Hydrophilic surface: 146.962

Pharmacophoric Properties
Hydrogen bond donors: 3	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.