MMsINC Database Search


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MMsINC code: MMs00022762

Type: Neutral
Formula: C₂₂H₁₈O₂

SMILES:

O=C(C(CC(=O)c1ccccc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H18O2/c23-21(18-12-6-2-7-13-18)16-20(17-10-4-1-5-11-17)22(24)19-14-8-3-9-15-19/h1-15,20H,16H2/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3108 kcal/mol

Physical Properties
Molecular Weight: 314.384 g/mol	logS: -5.37489	SlogP: 4.9261	Reactive groups: 0

Topological Properties
Globularity: 0.135236	Sterimol/B1: 2.54192	Sterimol/B2: 3.50705	Sterimol/B3: 4.86425
Sterimol/B4: 8.00161	Sterimol/L: 16.456

Surface and Volume Properties
Accessible surface: 578.932	Positive charged surface: 305.454	Negative charged surface: 273.478	Volume: 319.5
Hydrophobic surface: 539.204	Hydrophilic surface: 39.728

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.