MMsINC Database Search


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MMsINC code: MMs02560562

Type: Neutral
Formula: C₂₆H₂₂O₄

SMILES:

O1c2c(C(=O)C(OCC(=O)c3ccccc3)=C1c1ccc(cc1)C)c(cc(c2)C)C

InChI:

InChI=1/C26H22O4/c1-16-9-11-20(12-10-16)25-26(29-15-21(27)19-7-5-4-6-8-19)24(28)23-18(3)13-17(2)14-22(23)30-25/h4-14H,15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.768 kcal/mol

Physical Properties
Molecular Weight: 398.458 g/mol	logS: -8.15591	SlogP: 5.45526	Reactive groups: 1

Topological Properties
Globularity: 0.0879195	Sterimol/B1: 2.46091	Sterimol/B2: 3.72257	Sterimol/B3: 4.68427
Sterimol/B4: 9.94652	Sterimol/L: 17.5222

Surface and Volume Properties
Accessible surface: 700.223	Positive charged surface: 406.469	Negative charged surface: 293.754	Volume: 390.125
Hydrophobic surface: 645.484	Hydrophilic surface: 54.739

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.