MMsINC Database Search


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MMsINC code: MMs00677250

Type: Neutral
Formula: C₂₃H₂₀O₄

SMILES:

O(CC(OC(C(=O)c1ccccc1)c1ccccc1)=O)c1ccccc1C

InChI:

InChI=1/C23H20O4/c1-17-10-8-9-15-20(17)26-16-21(24)27-23(19-13-6-3-7-14-19)22(25)18-11-4-2-5-12-18/h2-15,23H,16H2,1H3/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.513 kcal/mol

Physical Properties
Molecular Weight: 360.409 g/mol	logS: -5.87105	SlogP: 4.63672	Reactive groups: 1

Topological Properties
Globularity: 0.115821	Sterimol/B1: 2.12746	Sterimol/B2: 4.37494	Sterimol/B3: 6.54942
Sterimol/B4: 6.61491	Sterimol/L: 18.294

Surface and Volume Properties
Accessible surface: 652.584	Positive charged surface: 362.436	Negative charged surface: 290.149	Volume: 354.625
Hydrophobic surface: 589.096	Hydrophilic surface: 63.488

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