MMsINC Database Search


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

MMsINC code: MMs00238967

Type: Neutral
Formula: C₁₆H₁₅NO₃

SMILES:

o1c2cc(n(c2cc1)Cc1ccccc1)C(OCC)=O

InChI:

InChI=1/C16H15NO3/c1-2-19-16(18)14-10-15-13(8-9-20-15)17(14)11-12-6-4-3-5-7-12/h3-10H,2,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5797 kcal/mol

Physical Properties
Molecular Weight: 269.3 g/mol	logS: -3.766	SlogP: 3.7257	Reactive groups: 0

Topological Properties
Globularity: 0.129705	Sterimol/B1: 2.78921	Sterimol/B2: 4.03939	Sterimol/B3: 4.04714
Sterimol/B4: 6.75406	Sterimol/L: 13.7807

Surface and Volume Properties
Accessible surface: 478.543	Positive charged surface: 270.073	Negative charged surface: 208.47	Volume: 262.125
Hydrophobic surface: 393.398	Hydrophilic surface: 85.145

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.