MMsINC Database Search


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

MMsINC code: MMs01793245

Type: Neutral
Formula: C₂₃H₁₈O₇

SMILES:

o1c2c(cc(cc2)C2=COc3c(ccc(OC(=O)C)c3)C2=O)c(C)c1C(OCC)=O

InChI:

InChI=1/C23H18O7/c1-4-27-23(26)22-12(2)17-9-14(5-8-19(17)30-22)18-11-28-20-10-15(29-13(3)24)6-7-16(20)21(18)25/h5-11H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.257 kcal/mol

Physical Properties
Molecular Weight: 406.39 g/mol	logS: -7.08046	SlogP: 4.45942	Reactive groups: 1

Topological Properties
Globularity: 0.0157666	Sterimol/B1: 2.84042	Sterimol/B2: 3.24253	Sterimol/B3: 3.43914
Sterimol/B4: 5.83574	Sterimol/L: 23.8206

Surface and Volume Properties
Accessible surface: 696.109	Positive charged surface: 408.956	Negative charged surface: 281.308	Volume: 370
Hydrophobic surface: 549.811	Hydrophilic surface: 146.298

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.