MMsINC Database Search


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

MMsINC code: MMs02188032

Type: Neutral
Formula: C₁₈H₁₆O₇

SMILES:

o1c2c(c3c1c(C(=O)C)c(O)c(C)c3O)c(O)c(C)c(O)c2C(=O)C

InChI:

InChI=1/C18H16O7/c1-5-13(21)9(7(3)19)17-11(15(5)23)12-16(24)6(2)14(22)10(8(4)20)18(12)25-17/h21-24H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9366 kcal/mol

Physical Properties
Molecular Weight: 344.319 g/mol	logS: -4.17457	SlogP: 3.43044	Reactive groups: 0

Topological Properties
Globularity: 0.0615149	Sterimol/B1: 2.37757	Sterimol/B2: 3.0025	Sterimol/B3: 3.80597
Sterimol/B4: 8.0893	Sterimol/L: 13.0786

Surface and Volume Properties
Accessible surface: 557.163	Positive charged surface: 341.5	Negative charged surface: 204.643	Volume: 302.75
Hydrophobic surface: 361.892	Hydrophilic surface: 195.271

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.