MMsINC Database Search


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MMsINC code: MMs02560600

Type: Neutral
Formula: C₂₆H₂₂O₅

SMILES:

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

InChI:

InChI=1/C26H22O5/c1-16-13-17(2)23-22(14-16)31-25(19-9-11-20(29-3)12-10-19)26(24(23)28)30-15-21(27)18-7-5-4-6-8-18/h4-14H,15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.36 kcal/mol

Physical Properties
Molecular Weight: 414.457 g/mol	logS: -7.73237	SlogP: 5.15544	Reactive groups: 1

Topological Properties
Globularity: 0.0891689	Sterimol/B1: 3.56328	Sterimol/B2: 5.1791	Sterimol/B3: 6.11393
Sterimol/B4: 6.45816	Sterimol/L: 17.3249

Surface and Volume Properties
Accessible surface: 713.477	Positive charged surface: 438.644	Negative charged surface: 274.832	Volume: 397.875
Hydrophobic surface: 647.633	Hydrophilic surface: 65.844

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.