MMsINC Database Search


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

MMsINC code: MMs00006186

Type: Neutral
Formula: C₁₃H₁₀O₂

SMILES:

O(c1cc(ccc1)C=O)c1ccccc1

InChI:

InChI=1/C13H10O2/c14-10-11-5-4-8-13(9-11)15-12-6-2-1-3-7-12/h1-10H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7472 kcal/mol

Physical Properties
Molecular Weight: 198.221 g/mol	logS: -3.1737	SlogP: 3.2914	Reactive groups: 1

Topological Properties
Globularity: 0.136423	Sterimol/B1: 3.09216	Sterimol/B2: 3.70642	Sterimol/B3: 4.61486
Sterimol/B4: 4.63882	Sterimol/L: 12.831

Surface and Volume Properties
Accessible surface: 409.975	Positive charged surface: 229.429	Negative charged surface: 180.546	Volume: 196.875
Hydrophobic surface: 348.543	Hydrophilic surface: 61.432

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.