MMsINC Database Search


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

MMsINC code: MMs00089341

Type: Neutral
Formula: C₁₁H₈O₄

SMILES:

O1c2c(C=C(C(OC)=O)C1=O)cccc2

InChI:

InChI=1/C11H8O4/c1-14-10(12)8-6-7-4-2-3-5-9(7)15-11(8)13/h2-6H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3389 kcal/mol

Physical Properties
Molecular Weight: 204.181 g/mol	logS: -3.18876	SlogP: 1.162	Reactive groups: 0

Topological Properties
Globularity: 0.0100162	Sterimol/B1: 2.40114	Sterimol/B2: 2.42123	Sterimol/B3: 3.90622
Sterimol/B4: 3.9838	Sterimol/L: 13.3833

Surface and Volume Properties
Accessible surface: 392.631	Positive charged surface: 235.739	Negative charged surface: 156.892	Volume: 182.875
Hydrophobic surface: 294.413	Hydrophilic surface: 98.218

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.