MMsINC Database Search


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

MMsINC code: MMs02565552

Type: Neutral
Formula: C₂₄H₂₀O₃

SMILES:

O1c2c(ccc(c2)C)C(=O)C(OCc2ccccc2)=C1c1ccc(cc1)C

InChI:

InChI=1/C24H20O3/c1-16-8-11-19(12-9-16)23-24(26-15-18-6-4-3-5-7-18)22(25)20-13-10-17(2)14-21(20)27-23/h3-14H,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.156 kcal/mol

Physical Properties
Molecular Weight: 356.421 g/mol	logS: -7.35064	SlogP: 5.73054	Reactive groups: 1

Topological Properties
Globularity: 0.0362064	Sterimol/B1: 2.35273	Sterimol/B2: 3.18661	Sterimol/B3: 3.24014
Sterimol/B4: 10.5835	Sterimol/L: 16.9213

Surface and Volume Properties
Accessible surface: 620.087	Positive charged surface: 369.742	Negative charged surface: 250.345	Volume: 357.25
Hydrophobic surface: 579.446	Hydrophilic surface: 40.641

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.