MMsINC Database Search


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

MMsINC code: MMs00650505

Type: Neutral
Formula: C₂₄H₁₈O₅

SMILES:

O=C1c2c(cc(cc2)C(OCc2ccc(cc2)C(OCC)=O)=O)-c2c1cccc2

InChI:

InChI=1/C24H18O5/c1-2-28-23(26)16-9-7-15(8-10-16)14-29-24(27)17-11-12-20-21(13-17)18-5-3-4-6-19(18)22(20)25/h3-13H,2,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.871 kcal/mol

Physical Properties
Molecular Weight: 386.403 g/mol	logS: -7.09714	SlogP: 4.6981	Reactive groups: 0

Topological Properties
Globularity: 0.0269988	Sterimol/B1: 2.23107	Sterimol/B2: 3.56411	Sterimol/B3: 5.27976
Sterimol/B4: 6.06216	Sterimol/L: 22.8511

Surface and Volume Properties
Accessible surface: 692.063	Positive charged surface: 385.243	Negative charged surface: 295.187	Volume: 367.5
Hydrophobic surface: 542.154	Hydrophilic surface: 149.909

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.