MMsINC Database Search


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

MMsINC code: MMs03418379

Type: Neutral
Formula: C₁₅H₁₂O₅

SMILES:

O1C2=C(C(O)C1C(C)=C)C(=O)c1c(C2=O)c(O)ccc1

InChI:

InChI=1/C15H12O5/c1-6(2)14-13(19)10-11(17)7-4-3-5-8(16)9(7)12(18)15(10)20-14/h3-5,13-14,16,19H,1H2,2H3/t13-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7674 kcal/mol

Physical Properties
Molecular Weight: 272.256 g/mol	logS: -2.84289	SlogP: 1.3611	Reactive groups: 1

Topological Properties
Globularity: 0.136435	Sterimol/B1: 2.48251	Sterimol/B2: 3.18923	Sterimol/B3: 5.20767
Sterimol/B4: 5.69999	Sterimol/L: 13.2998

Surface and Volume Properties
Accessible surface: 459.176	Positive charged surface: 251.464	Negative charged surface: 207.713	Volume: 241.875
Hydrophobic surface: 251.769	Hydrophilic surface: 207.407

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.