MMsINC Database Search


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

MMsINC code: MMs00648219

Type: Neutral
Formula: C₂₃H₁₈O₆

SMILES:

o1cccc1C(Oc1cc2OC=C(Oc3ccccc3C(C)C)C(=O)c2cc1)=O

InChI:

InChI=1/C23H18O6/c1-14(2)16-6-3-4-7-18(16)29-21-13-27-20-12-15(9-10-17(20)22(21)24)28-23(25)19-8-5-11-26-19/h3-14H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.596 kcal/mol

Physical Properties
Molecular Weight: 390.391 g/mol	logS: -7.35707	SlogP: 5.1177	Reactive groups: 1

Topological Properties
Globularity: 0.081235	Sterimol/B1: 2.42298	Sterimol/B2: 3.28778	Sterimol/B3: 5.42962
Sterimol/B4: 6.77035	Sterimol/L: 19.004

Surface and Volume Properties
Accessible surface: 649.251	Positive charged surface: 341.864	Negative charged surface: 307.387	Volume: 358.625
Hydrophobic surface: 520.745	Hydrophilic surface: 128.506

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.