MMsINC Database Search


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

MMsINC code: MMs00048610

Type: Neutral
Formula: C₁₂H₁₀O₄

SMILES:

o1c(ccc1C(O)=O)-c1ccccc1OC

InChI:

InChI=1/C12H10O4/c1-15-9-5-3-2-4-8(9)10-6-7-11(16-10)12(13)14/h2-7H,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0657 kcal/mol

Physical Properties
Molecular Weight: 218.208 g/mol	logS: -3.55141	SlogP: 2.6534	Reactive groups: 0

Topological Properties
Globularity: 0.0709538	Sterimol/B1: 2.33088	Sterimol/B2: 2.47167	Sterimol/B3: 3.61282
Sterimol/B4: 7.1046	Sterimol/L: 12.9377

Surface and Volume Properties
Accessible surface: 428.068	Positive charged surface: 267.305	Negative charged surface: 160.762	Volume: 201.75
Hydrophobic surface: 315.194	Hydrophilic surface: 112.874

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

MMs00048611
APOLLO-ZINC00265874