MMsINC Database Search


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MMsINC code: MMs02385151

Type: Neutral
Formula: C₂₂H₁₆O₂

SMILES:

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

InChI:

InChI=1/C22H16O2/c23-21(18-12-6-2-7-13-18)20(16-17-10-4-1-5-11-17)22(24)19-14-8-3-9-15-19/h1-16H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.464 kcal/mol

Physical Properties
Molecular Weight: 312.368 g/mol	logS: -6.07235	SlogP: 4.8358	Reactive groups: 1

Topological Properties
Globularity: 0.163104	Sterimol/B1: 3.60169	Sterimol/B2: 3.77997	Sterimol/B3: 4.42378
Sterimol/B4: 8.83017	Sterimol/L: 14.715

Surface and Volume Properties
Accessible surface: 556.338	Positive charged surface: 282.852	Negative charged surface: 273.486	Volume: 314.375
Hydrophobic surface: 517.424	Hydrophilic surface: 38.914

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

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Ions/Tautomers related molecules: no related molecules available.