MMsINC Database Search


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

MMsINC code: MMs00050083

Type: Neutral
Formula: C₁₄H₁₂O₄

SMILES:

O(c1ccccc1C(O)=O)c1ccc(OC)cc1

InChI:

InChI=1/C14H12O4/c1-17-10-6-8-11(9-7-10)18-13-5-3-2-4-12(13)14(15)16/h2-9H,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8214 kcal/mol

Physical Properties
Molecular Weight: 244.246 g/mol	logS: -3.18737	SlogP: 3.1857	Reactive groups: 0

Topological Properties
Globularity: 0.0681916	Sterimol/B1: 2.66908	Sterimol/B2: 4.26394	Sterimol/B3: 4.42032
Sterimol/B4: 4.7212	Sterimol/L: 14.4716

Surface and Volume Properties
Accessible surface: 463.445	Positive charged surface: 293.113	Negative charged surface: 170.332	Volume: 229
Hydrophobic surface: 359.956	Hydrophilic surface: 103.489

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00050084
APOLLO-ZINC01865385