MMsINC Database Search


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

MMsINC code: MMs00702704

Type: Ionized
Formula: C₂₆H₂₁O₅-

SMILES:

O1c2c(ccc(OCc3ccc(cc3)C(=O)[O-])c2C)C(C)=C(Cc2ccccc2)C1=O

InChI:

InChI=1/C26H22O5/c1-16-21-12-13-23(30-15-19-8-10-20(11-9-19)25(27)28)17(2)24(21)31-26(29)22(16)14-18-6-4-3-5-7-18/h3-13H,14-15H2,1-2H3,(H,27,28)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.22 kcal/mol

Physical Properties
Molecular Weight: 413.449 g/mol	logS: -7.14896	SlogP: 4.13909	Reactive groups: 0

Topological Properties
Globularity: 0.0513296	Sterimol/B1: 2.32552	Sterimol/B2: 3.95568	Sterimol/B3: 4.55705
Sterimol/B4: 7.42731	Sterimol/L: 21.051

Surface and Volume Properties
Accessible surface: 699.673	Positive charged surface: 377.208	Negative charged surface: 322.466	Volume: 401.5
Hydrophobic surface: 561.515	Hydrophilic surface: 138.158

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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:

Parent related molecule:

MMs00702703
CHEMBRIDGE-ZINC02118469