MMsINC Database Search


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

MMsINC code: MMs02249819

Type: Neutral
Formula: C₈H₆O₃

SMILES:

Oc1c(cccc1C=O)C=O

InChI:

InChI=1/C8H6O3/c9-4-6-2-1-3-7(5-10)8(6)11/h1-5,11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0524 kcal/mol

Physical Properties
Molecular Weight: 150.133 g/mol	logS: -1.03515	SlogP: 1.0172	Reactive groups: 1

Topological Properties
Globularity: 0.00957715	Sterimol/B1: 2.097	Sterimol/B2: 2.23919	Sterimol/B3: 2.56343
Sterimol/B4: 5.9181	Sterimol/L: 10.5618

Surface and Volume Properties
Accessible surface: 314.34	Positive charged surface: 184.382	Negative charged surface: 129.959	Volume: 136.25
Hydrophobic surface: 155.58	Hydrophilic surface: 158.76

Pharmacophoric Properties
Hydrogen bond donors: 1	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.