MMsINC Database Search


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MMsINC code: MMs00598872

Type: Neutral
Formula: C₂₃H₁₈O₃

SMILES:

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

InChI:

InChI=1/C23H18O3/c24-21(17-16-18-10-4-1-5-11-18)26-23(20-14-8-3-9-15-20)22(25)19-12-6-2-7-13-19/h1-17,23H/b17-16+/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.993 kcal/mol

Physical Properties
Molecular Weight: 342.394 g/mol	logS: -6.13958	SlogP: 4.9627	Reactive groups: 0

Topological Properties
Globularity: 0.0914897	Sterimol/B1: 3.45047	Sterimol/B2: 3.85452	Sterimol/B3: 4.25497
Sterimol/B4: 7.12198	Sterimol/L: 18.4671

Surface and Volume Properties
Accessible surface: 635.847	Positive charged surface: 318.288	Negative charged surface: 317.559	Volume: 341.875
Hydrophobic surface: 575.656	Hydrophilic surface: 60.191

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.