MMsINC Database Search


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

MMsINC code: MMs03173051

Type: Neutral
Formula: C₂₁H₁₈O₃

SMILES:

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

InChI:

InChI=1/C21H18O3/c1-24-20(22)16-12-14-19(15-13-16)21(23,17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-15,23H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.411 kcal/mol

Physical Properties
Molecular Weight: 318.372 g/mol	logS: -5.07343	SlogP: 4.0689	Reactive groups: 0

Topological Properties
Globularity: 0.189519	Sterimol/B1: 3.29891	Sterimol/B2: 5.01209	Sterimol/B3: 5.83633
Sterimol/B4: 5.85837	Sterimol/L: 14.5156

Surface and Volume Properties
Accessible surface: 564.856	Positive charged surface: 342.939	Negative charged surface: 221.918	Volume: 313.25
Hydrophobic surface: 502.426	Hydrophilic surface: 62.43

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.