MMsINC Database Search


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MMsINC code: MMs03230956

Type: Neutral
Formula: C₂₂H₁₈O₂

SMILES:

O(Cc1ccccc1)c1ccccc1\C=C\C(=O)c1ccccc1

InChI:

InChI=1/C22H18O2/c23-21(19-11-5-2-6-12-19)16-15-20-13-7-8-14-22(20)24-17-18-9-3-1-4-10-18/h1-16H,17H2/b16-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.979 kcal/mol

Physical Properties
Molecular Weight: 314.384 g/mol	logS: -5.78179	SlogP: 5.4281	Reactive groups: 1

Topological Properties
Globularity: 0.034189	Sterimol/B1: 2.45122	Sterimol/B2: 3.61702	Sterimol/B3: 3.62055
Sterimol/B4: 9.60491	Sterimol/L: 17.0243

Surface and Volume Properties
Accessible surface: 608.916	Positive charged surface: 313.845	Negative charged surface: 295.07	Volume: 325.5
Hydrophobic surface: 569.617	Hydrophilic surface: 39.299

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

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Ions/Tautomers related molecules: no related molecules available.