MMsINC Database Search


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

MMsINC code: MMs02747739

Type: Neutral
Formula: C₁₆H₁₁NO₂

SMILES:

O(C(=O)c1nccc2c1cccc2)c1ccccc1

InChI:

InChI=1/C16H11NO2/c18-16(19-13-7-2-1-3-8-13)15-14-9-5-4-6-12(14)10-11-17-15/h1-11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.418 kcal/mol

Physical Properties
Molecular Weight: 249.269 g/mol	logS: -4.2716	SlogP: 3.454	Reactive groups: 0

Topological Properties
Globularity: 0.0557813	Sterimol/B1: 3.46497	Sterimol/B2: 3.55876	Sterimol/B3: 4.32114
Sterimol/B4: 5.66876	Sterimol/L: 14.6824

Surface and Volume Properties
Accessible surface: 474.165	Positive charged surface: 263.758	Negative charged surface: 199.85	Volume: 238.25
Hydrophobic surface: 428.356	Hydrophilic surface: 45.809

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.