MMsINC Database Search


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

MMsINC code: MMs02306144

Type: Neutral
Formula: C₂₃H₂₀O₃

SMILES:

Oc1ccccc1C(CC(=O)c1ccccc1)CC(=O)c1ccccc1

InChI:

InChI=1/C23H20O3/c24-21-14-8-7-13-20(21)19(15-22(25)17-9-3-1-4-10-17)16-23(26)18-11-5-2-6-12-18/h1-14,19,24H,15-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2742 kcal/mol

Physical Properties
Molecular Weight: 344.41 g/mol	logS: -4.89486	SlogP: 5.0218	Reactive groups: 0

Topological Properties
Globularity: 0.088025	Sterimol/B1: 3.12512	Sterimol/B2: 3.76511	Sterimol/B3: 4.70219
Sterimol/B4: 7.86654	Sterimol/L: 17.5859

Surface and Volume Properties
Accessible surface: 610.505	Positive charged surface: 342.477	Negative charged surface: 268.028	Volume: 344.875
Hydrophobic surface: 548.918	Hydrophilic surface: 61.587

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.