MMsINC Database Search


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

MMsINC code: MMs02351771

Type: Neutral
Formula: C₈H₆O₃

SMILES:

Oc1ccc(cc1)C(=O)C=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0248 kcal/mol

Physical Properties
Molecular Weight: 150.133 g/mol	logS: -1.36039	SlogP: 0.7738	Reactive groups: 1

Topological Properties
Globularity: 0.00676603	Sterimol/B1: 2.11613	Sterimol/B2: 2.1893	Sterimol/B3: 2.50995
Sterimol/B4: 5.14992	Sterimol/L: 11.167

Surface and Volume Properties
Accessible surface: 315.623	Positive charged surface: 163.19	Negative charged surface: 152.433	Volume: 135.875
Hydrophobic surface: 159.48	Hydrophilic surface: 156.143

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.