MMsINC Database Search


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

MMsINC code: MMs00042165

Type: Neutral
Formula: C₁₄H₁₂O₄

SMILES:

O(CC(=O)c1ccc(O)cc1O)c1ccccc1

InChI:

InChI=1/C14H12O4/c15-10-6-7-12(13(16)8-10)14(17)9-18-11-4-2-1-3-5-11/h1-8,15-16H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9481 kcal/mol

Physical Properties
Molecular Weight: 244.246 g/mol	logS: -2.81061	SlogP: 2.3595	Reactive groups: 0

Topological Properties
Globularity: 0.00664053	Sterimol/B1: 2.36258	Sterimol/B2: 2.38422	Sterimol/B3: 3.38509
Sterimol/B4: 5.07727	Sterimol/L: 15.3399

Surface and Volume Properties
Accessible surface: 470.243	Positive charged surface: 266.57	Negative charged surface: 203.673	Volume: 227.75
Hydrophobic surface: 336.22	Hydrophilic surface: 134.023

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.