MMsINC Database Search


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

MMsINC code: MMs02318257

Type: Neutral
Formula: C₂₂H₂₀O₄

SMILES:

O(C)c1ccc(cc1)C(O)(C(C(O)=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H20O4/c1-26-19-14-12-18(13-15-19)22(25,17-10-6-3-7-11-17)20(21(23)24)16-8-4-2-5-9-16/h2-15,20,25H,1H3,(H,23,24)/t20-,22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.48 kcal/mol

Physical Properties
Molecular Weight: 348.398 g/mol	logS: -4.67395	SlogP: 4.111	Reactive groups: 0

Topological Properties
Globularity: 0.246741	Sterimol/B1: 2.13145	Sterimol/B2: 3.33629	Sterimol/B3: 4.72538
Sterimol/B4: 9.38392	Sterimol/L: 13.295

Surface and Volume Properties
Accessible surface: 574.296	Positive charged surface: 354.921	Negative charged surface: 219.375	Volume: 336.5
Hydrophobic surface: 480.544	Hydrophilic surface: 93.752

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02318258
NCID-ZINC01684994