MMsINC Database Search


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

MMsINC code: MMs00835756

Type: Neutral
Formula: C₁₀H₆O₄

SMILES:

O1C=C(c2c(cccc2)C1=O)C(O)=O

InChI:

InChI=1/C10H6O4/c11-9(12)8-5-14-10(13)7-4-2-1-3-6(7)8/h1-5H,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7446 kcal/mol

Physical Properties
Molecular Weight: 190.154 g/mol	logS: -2.48722	SlogP: 1.2825	Reactive groups: 0

Topological Properties
Globularity: 0.0116784	Sterimol/B1: 2.2446	Sterimol/B2: 2.45802	Sterimol/B3: 2.52829
Sterimol/B4: 6.69516	Sterimol/L: 10.5955

Surface and Volume Properties
Accessible surface: 346.371	Positive charged surface: 162.769	Negative charged surface: 183.603	Volume: 161.25
Hydrophobic surface: 196.509	Hydrophilic surface: 149.862

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

MMs00835757
CHEMDIV-ZINC00175999