MMsINC Database Search


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

MMsINC code: MMs00830156

Type: Neutral
Formula: C₁₄H₁₂O₅

SMILES:

O1c2c(C(=O)C=C1C)c(OC)c1c(occ1)c2OC

InChI:

InChI=1/C14H12O5/c1-7-6-9(15)10-11(16-2)8-4-5-18-12(8)14(17-3)13(10)19-7/h4-6H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6248 kcal/mol

Physical Properties
Molecular Weight: 260.245 g/mol	logS: -4.33404	SlogP: 2.9289	Reactive groups: 1

Topological Properties
Globularity: 0.0697139	Sterimol/B1: 2.47769	Sterimol/B2: 3.15098	Sterimol/B3: 5.26176
Sterimol/B4: 6.02932	Sterimol/L: 12.6047

Surface and Volume Properties
Accessible surface: 462.004	Positive charged surface: 306.561	Negative charged surface: 150.16	Volume: 234.625
Hydrophobic surface: 402.755	Hydrophilic surface: 59.249

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.