MMsINC Database Search


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

MMsINC code: MMs03482845

Type: Neutral
Formula: C₂₃H₂₀O₅

SMILES:

O1c2c(C(=O)CC1c1ccccc1)c(OC)cc(O)c2Cc1ccccc1O

InChI:

InChI=1/C23H20O5/c1-27-21-12-18(25)16(11-15-9-5-6-10-17(15)24)23-22(21)19(26)13-20(28-23)14-7-3-2-4-8-14/h2-10,12,20,24-25H,11,13H2,1H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.099 kcal/mol

Physical Properties
Molecular Weight: 376.408 g/mol	logS: -4.66824	SlogP: 4.49917	Reactive groups: 0

Topological Properties
Globularity: 0.143396	Sterimol/B1: 2.44096	Sterimol/B2: 3.12775	Sterimol/B3: 4.64634
Sterimol/B4: 10.1235	Sterimol/L: 14.6061

Surface and Volume Properties
Accessible surface: 605.848	Positive charged surface: 397.718	Negative charged surface: 208.13	Volume: 354.125
Hydrophobic surface: 523.422	Hydrophilic surface: 82.426

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.