MMsINC Database Search


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

MMsINC code: MMs01038226

Type: Neutral
Formula: C₂₁H₁₈O₅

SMILES:

O1c2c(ccc(OC(=O)C(C)C)c2C(=O)c2ccccc2)C(=CC1=O)C

InChI:

InChI=1/C21H18O5/c1-12(2)21(24)25-16-10-9-15-13(3)11-17(22)26-20(15)18(16)19(23)14-7-5-4-6-8-14/h4-12H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.997 kcal/mol

Physical Properties
Molecular Weight: 350.37 g/mol	logS: -5.93127	SlogP: 3.8013	Reactive groups: 0

Topological Properties
Globularity: 0.127504	Sterimol/B1: 3.58184	Sterimol/B2: 4.41735	Sterimol/B3: 4.7017
Sterimol/B4: 8.06044	Sterimol/L: 14.5076

Surface and Volume Properties
Accessible surface: 591.568	Positive charged surface: 326.297	Negative charged surface: 265.271	Volume: 330.125
Hydrophobic surface: 451.8	Hydrophilic surface: 139.768

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.