MMsINC Database Search


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

MMsINC code: MMs02339992

Type: Neutral
Formula: C₁₅H₁₅NO₃

SMILES:

Oc1cc(ccc1O)\C=N\CCc1ccc(O)cc1

InChI:

InChI=1/C15H15NO3/c17-13-4-1-11(2-5-13)7-8-16-10-12-3-6-14(18)15(19)9-12/h1-6,9-10,17-19H,7-8H2/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4745 kcal/mol

Physical Properties
Molecular Weight: 257.289 g/mol	logS: -2.22928	SlogP: 2.46497	Reactive groups: 0

Topological Properties
Globularity: 0.0203145	Sterimol/B1: 2.28825	Sterimol/B2: 2.75087	Sterimol/B3: 3.5298
Sterimol/B4: 5.00039	Sterimol/L: 17.5997

Surface and Volume Properties
Accessible surface: 516.631	Positive charged surface: 332.319	Negative charged surface: 184.312	Volume: 250.875
Hydrophobic surface: 349.287	Hydrophilic surface: 167.344

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.