MMsINC Database Search


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

MMsINC code: MMs02217967

Type: Neutral
Formula: C₁₃H₈O₂

SMILES:

Oc1c-2c(ccc1)C(=O)c1c-2cccc1

InChI:

InChI=1/C13H8O2/c14-11-7-3-6-10-12(11)8-4-1-2-5-9(8)13(10)15/h1-7,14H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1992 kcal/mol

Physical Properties
Molecular Weight: 196.205 g/mol	logS: -3.87662	SlogP: 2.6036	Reactive groups: 0

Topological Properties
Globularity: 0.00408747	Sterimol/B1: 2.13379	Sterimol/B2: 2.18783	Sterimol/B3: 3.18884
Sterimol/B4: 6.03286	Sterimol/L: 12.0161

Surface and Volume Properties
Accessible surface: 379.687	Positive charged surface: 195.761	Negative charged surface: 172.401	Volume: 185.125
Hydrophobic surface: 293.419	Hydrophilic surface: 86.268

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.