MMsINC Database Search


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MMsINC code: MMs01106027

Type: Neutral
Formula: C₂₃H₁₄O₃

SMILES:

O=C1c2cc(ccc2-c2c1cccc2)C(=O)\C=C\C(=O)c1ccccc1

InChI:

InChI=1/C23H14O3/c24-21(15-6-2-1-3-7-15)12-13-22(25)16-10-11-18-17-8-4-5-9-19(17)23(26)20(18)14-16/h1-14H/b13-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.01 kcal/mol

Physical Properties
Molecular Weight: 338.362 g/mol	logS: -7.14855	SlogP: 4.5198	Reactive groups: 1

Topological Properties
Globularity: 1.44256e-07	Sterimol/B1: 2.09701	Sterimol/B2: 2.10448	Sterimol/B3: 4.34917
Sterimol/B4: 4.46021	Sterimol/L: 20.9129

Surface and Volume Properties
Accessible surface: 608.483	Positive charged surface: 273.958	Negative charged surface: 323.669	Volume: 328.25
Hydrophobic surface: 490.111	Hydrophilic surface: 118.372

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.