MMsINC Database Search


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

MMsINC code: MMs00832832

Type: Ionized
Formula: C₂₀H₁₇O₄-

SMILES:

O(C)c1cc2c(cc1OC)cc(cc2-c1ccc(cc1)C)C(=O)[O-]

InChI:

InChI=1/C20H18O4/c1-12-4-6-13(7-5-12)16-9-15(20(21)22)8-14-10-18(23-2)19(24-3)11-17(14)16/h4-11H,1-3H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7841 kcal/mol

Physical Properties
Molecular Weight: 321.352 g/mol	logS: -6.49367	SlogP: 3.19592	Reactive groups: 0

Topological Properties
Globularity: 0.0614026	Sterimol/B1: 3.63856	Sterimol/B2: 3.64494	Sterimol/B3: 5.51341
Sterimol/B4: 8.13815	Sterimol/L: 15.6879

Surface and Volume Properties
Accessible surface: 582.434	Positive charged surface: 369.232	Negative charged surface: 202.934	Volume: 312.5
Hydrophobic surface: 477.502	Hydrophilic surface: 104.932

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:

MMs00832831
CHEMDIV-ZINC00103568