MMsINC Database Search


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

MMsINC code: MMs01085294

Type: Neutral
Formula: C₂₂H₁₈O₂

SMILES:

O=C(Cc1ccccc1)c1ccc(cc1)C(=O)Cc1ccccc1

InChI:

InChI=1/C22H18O2/c23-21(15-17-7-3-1-4-8-17)19-11-13-20(14-12-19)22(24)16-18-9-5-2-6-10-18/h1-14H,15-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4527 kcal/mol

Physical Properties
Molecular Weight: 314.384 g/mol	logS: -5.65344	SlogP: 4.53734	Reactive groups: 0

Topological Properties
Globularity: 0.0379212	Sterimol/B1: 3.10375	Sterimol/B2: 3.61789	Sterimol/B3: 3.61799
Sterimol/B4: 4.15889	Sterimol/L: 20.7232

Surface and Volume Properties
Accessible surface: 598.588	Positive charged surface: 327.991	Negative charged surface: 270.598	Volume: 319.25
Hydrophobic surface: 544.385	Hydrophilic surface: 54.203

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.