MMsINC Database Search


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

MMsINC code: MMs00042274

Type: Neutral
Formula: C₁₄H₁₂O₄

SMILES:

Oc1cc(O)cc(O)c1C(=O)Cc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8337 kcal/mol

Physical Properties
Molecular Weight: 244.246 g/mol	logS: -2.43331	SlogP: 2.22877	Reactive groups: 0

Topological Properties
Globularity: 0.0777569	Sterimol/B1: 3.57236	Sterimol/B2: 3.67182	Sterimol/B3: 4.02418
Sterimol/B4: 4.27301	Sterimol/L: 14.8494

Surface and Volume Properties
Accessible surface: 452.301	Positive charged surface: 269.581	Negative charged surface: 182.72	Volume: 225.125
Hydrophobic surface: 304.942	Hydrophilic surface: 147.359

Pharmacophoric Properties
Hydrogen bond donors: 3	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.