MMsINC Database Search


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

MMsINC code: MMs01972311

Type: Neutral
Formula: C₁₆H₁₁NO₂

SMILES:

O=C/1Nc2c(cccc2)\C\1=C\C(=O)c1ccccc1

InChI:

InChI=1/C16H11NO2/c18-15(11-6-2-1-3-7-11)10-13-12-8-4-5-9-14(12)17-16(13)19/h1-10H,(H,17,19)/b13-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9827 kcal/mol

Physical Properties
Molecular Weight: 249.269 g/mol	logS: -4.32403	SlogP: 2.905	Reactive groups: 1

Topological Properties
Globularity: 0.00087387	Sterimol/B1: 2.18058	Sterimol/B2: 2.25419	Sterimol/B3: 3.63295
Sterimol/B4: 5.45348	Sterimol/L: 15.2788

Surface and Volume Properties
Accessible surface: 461.259	Positive charged surface: 243.219	Negative charged surface: 218.04	Volume: 239.5
Hydrophobic surface: 369.611	Hydrophilic surface: 91.648

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.