MMsINC Database Search


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

MMsINC code: MMs02854429

Type: Neutral
Formula: C₁₅H₁₇NO₃

SMILES:

O(CC(O)c1ccccc1)c1ccc(N)cc1OC

InChI:

InChI=1/C15H17NO3/c1-18-15-9-12(16)7-8-14(15)19-10-13(17)11-5-3-2-4-6-11/h2-9,13,17H,10,16H2,1H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3285 kcal/mol

Physical Properties
Molecular Weight: 259.305 g/mol	logS: -2.77188	SlogP: 2.4853	Reactive groups: 0

Topological Properties
Globularity: 0.0624681	Sterimol/B1: 2.57366	Sterimol/B2: 3.58228	Sterimol/B3: 3.70948
Sterimol/B4: 7.19769	Sterimol/L: 15.3031

Surface and Volume Properties
Accessible surface: 517.247	Positive charged surface: 341.484	Negative charged surface: 175.763	Volume: 255.25
Hydrophobic surface: 401.895	Hydrophilic surface: 115.352

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.