MMsINC Database Search


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MMsINC code: MMs02713478

Type: Neutral
Formula: C₂₂H₁₈O₄

SMILES:

O(C(=O)c1cc(ccc1)COc1cc(ccc1)C(=O)C)c1ccccc1

InChI:

InChI=1/C22H18O4/c1-16(23)18-8-6-12-21(14-18)25-15-17-7-5-9-19(13-17)22(24)26-20-10-3-2-4-11-20/h2-14H,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.454 kcal/mol

Physical Properties
Molecular Weight: 346.382 g/mol	logS: -5.62949	SlogP: 4.9538	Reactive groups: 0

Topological Properties
Globularity: 0.0489731	Sterimol/B1: 2.99518	Sterimol/B2: 3.27758	Sterimol/B3: 4.78705
Sterimol/B4: 7.39011	Sterimol/L: 19.8033

Surface and Volume Properties
Accessible surface: 648.357	Positive charged surface: 352.523	Negative charged surface: 295.834	Volume: 338.25
Hydrophobic surface: 567.769	Hydrophilic surface: 80.588

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.