MMsINC Database Search


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

MMsINC code: MMs00787051

Type: Neutral
Formula: C₁₅H₁₀O₇

SMILES:

O1c2c(C=CC1=O)c(OC(=O)C)c1c(occ1)c2OC(=O)C

InChI:

InChI=1/C15H10O7/c1-7(16)20-12-9-3-4-11(18)22-14(9)15(21-8(2)17)13-10(12)5-6-19-13/h3-6H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8052 kcal/mol

Physical Properties
Molecular Weight: 302.238 g/mol	logS: -4.92337	SlogP: 2.2156	Reactive groups: 0

Topological Properties
Globularity: 0.0327306	Sterimol/B1: 3.19228	Sterimol/B2: 3.21744	Sterimol/B3: 5.9319
Sterimol/B4: 6.27668	Sterimol/L: 14.1417

Surface and Volume Properties
Accessible surface: 499.279	Positive charged surface: 247.082	Negative charged surface: 249.027	Volume: 253.375
Hydrophobic surface: 357.376	Hydrophilic surface: 141.903

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.