MMsINC Database Search


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

MMsINC code: MMs02717811

Type: Neutral
Formula: C₂₃H₁₆O₅

SMILES:

O1c2c(ccc(OCc3ccc(cc3)C(O)=O)c2)C(=CC1=O)c1ccccc1

InChI:

InChI=1/C23H16O5/c24-22-13-20(16-4-2-1-3-5-16)19-11-10-18(12-21(19)28-22)27-14-15-6-8-17(9-7-15)23(25)26/h1-13H,14H2,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.223 kcal/mol

Physical Properties
Molecular Weight: 372.376 g/mol	logS: -6.33617	SlogP: 4.39819	Reactive groups: 0

Topological Properties
Globularity: 0.0451057	Sterimol/B1: 2.36339	Sterimol/B2: 3.43154	Sterimol/B3: 3.82953
Sterimol/B4: 8.7023	Sterimol/L: 19.4252

Surface and Volume Properties
Accessible surface: 640.72	Positive charged surface: 341.747	Negative charged surface: 298.973	Volume: 343.375
Hydrophobic surface: 466.881	Hydrophilic surface: 173.839

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs02717812
PUBCHEM-ZINC00639735