MMsINC Database Search


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

MMsINC code: MMs00020064

Type: Neutral
Formula: C₁₅H₁₁NO₂

SMILES:

O=C1c2c(-c3c1cccc3)c(NC(=O)C)ccc2

InChI:

InChI=1/C15H11NO2/c1-9(17)16-13-8-4-7-12-14(13)10-5-2-3-6-11(10)15(12)18/h2-8H,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5613 kcal/mol

Physical Properties
Molecular Weight: 237.258 g/mol	logS: -4.44802	SlogP: 2.8564	Reactive groups: 0

Topological Properties
Globularity: 0.0126669	Sterimol/B1: 2.45513	Sterimol/B2: 2.54607	Sterimol/B3: 2.9491
Sterimol/B4: 7.66214	Sterimol/L: 12.4062

Surface and Volume Properties
Accessible surface: 434.228	Positive charged surface: 226.917	Negative charged surface: 196.605	Volume: 225.5
Hydrophobic surface: 349.656	Hydrophilic surface: 84.572

Pharmacophoric Properties
Hydrogen bond donors: 1	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.