MMsINC Database Search


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

MMsINC code: MMs00705282

Type: Neutral
Formula: C₂₂H₂₂O₇

SMILES:

O1c2c(ccc(OC(=O)c3cc(OC)c(OC)c(OC)c3)c2)C(=CC1=O)CCC

InChI:

InChI=1/C22H22O7/c1-5-6-13-11-20(23)29-17-12-15(7-8-16(13)17)28-22(24)14-9-18(25-2)21(27-4)19(10-14)26-3/h7-12H,5-6H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.853 kcal/mol

Physical Properties
Molecular Weight: 398.411 g/mol	logS: -6.39704	SlogP: 4.0341	Reactive groups: 0

Topological Properties
Globularity: 0.0558147	Sterimol/B1: 2.43275	Sterimol/B2: 4.11418	Sterimol/B3: 6.1011
Sterimol/B4: 7.10797	Sterimol/L: 19.7581

Surface and Volume Properties
Accessible surface: 685.438	Positive charged surface: 487.606	Negative charged surface: 197.832	Volume: 372.25
Hydrophobic surface: 546.464	Hydrophilic surface: 138.974

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.