MMsINC Database Search


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

MMsINC code: MMs02249009

Type: Neutral
Formula: C₂₃H₂₀O₃

SMILES:

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

InChI:

InChI=1/C23H20O3/c1-2-21(26-23(25)20-11-7-4-8-12-20)22(24)19-15-13-18(14-16-19)17-9-5-3-6-10-17/h3-16,21H,2H2,1H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.444 kcal/mol

Physical Properties
Molecular Weight: 344.41 g/mol	logS: -6.82122	SlogP: 5.1719	Reactive groups: 0

Topological Properties
Globularity: 0.0373822	Sterimol/B1: 2.12197	Sterimol/B2: 2.54602	Sterimol/B3: 4.97248
Sterimol/B4: 6.6162	Sterimol/L: 20.5727

Surface and Volume Properties
Accessible surface: 624.315	Positive charged surface: 319.651	Negative charged surface: 294.434	Volume: 345.75
Hydrophobic surface: 550.337	Hydrophilic surface: 73.978

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.