MMsINC Database Search


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

MMsINC code: MMs00052735

Type: Neutral
Formula: C₁₄H₁₂O₄

SMILES:

O(C)c1ccc(cc1)-c1cc(C(O)=O)c(O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5705 kcal/mol

Physical Properties
Molecular Weight: 244.246 g/mol	logS: -3.46909	SlogP: 2.766	Reactive groups: 0

Topological Properties
Globularity: 0.00625133	Sterimol/B1: 2.37439	Sterimol/B2: 2.37453	Sterimol/B3: 4.20235
Sterimol/B4: 5.1895	Sterimol/L: 14.7006

Surface and Volume Properties
Accessible surface: 461.197	Positive charged surface: 272.768	Negative charged surface: 176.5	Volume: 226.875
Hydrophobic surface: 316.463	Hydrophilic surface: 144.734

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

MMs00052736
APOLLO-ZINC02525634