MMsINC Database Search


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

MMsINC code: MMs02114136

Type: Neutral
Formula: C₁₃H₁₁NO₂

SMILES:

O(C)c1ccc(cc1)-c1ncccc1C=O

InChI:

InChI=1/C13H11NO2/c1-16-12-6-4-10(5-7-12)13-11(9-15)3-2-8-14-13/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2571 kcal/mol

Physical Properties
Molecular Weight: 213.236 g/mol	logS: -2.57841	SlogP: 2.5697	Reactive groups: 1

Topological Properties
Globularity: 0.0400238	Sterimol/B1: 2.54603	Sterimol/B2: 3.01242	Sterimol/B3: 4.40195
Sterimol/B4: 4.42176	Sterimol/L: 14.1761

Surface and Volume Properties
Accessible surface: 422.845	Positive charged surface: 276.956	Negative charged surface: 143.272	Volume: 208.875
Hydrophobic surface: 343.693	Hydrophilic surface: 79.152

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.