MMsINC Database Search


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

MMsINC code: MMs03521925

Type: Neutral
Formula: C₁₇H₁₂O₆

SMILES:

Oc1c2c(cc(O)c1C=C)C(=O)c1c(c(O)c(C)c(O)c1)C2=O

InChI:

InChI=1/C17H12O6/c1-3-7-11(19)5-9-13(16(7)22)17(23)12-8(15(9)21)4-10(18)6(2)14(12)20/h3-5,18-20,22H,1H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4592 kcal/mol

Physical Properties
Molecular Weight: 312.277 g/mol	logS: -3.38091	SlogP: 2.23582	Reactive groups: 0

Topological Properties
Globularity: 0.0244591	Sterimol/B1: 2.49296	Sterimol/B2: 3.03551	Sterimol/B3: 3.08964
Sterimol/B4: 5.80874	Sterimol/L: 15.3408

Surface and Volume Properties
Accessible surface: 509.529	Positive charged surface: 309.392	Negative charged surface: 200.137	Volume: 270.875
Hydrophobic surface: 260.924	Hydrophilic surface: 248.605

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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.