MMsINC Database Search


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MMsINC code: MMs01469752

Type: Neutral
Formula: C₂₆H₂₂O₅

SMILES:

O1c2c(ccc(C)c2C)C(=CC1=O)COC(=O)c1ccccc1OCc1ccccc1

InChI:

InChI=1/C26H22O5/c1-17-12-13-21-20(14-24(27)31-25(21)18(17)2)16-30-26(28)22-10-6-7-11-23(22)29-15-19-8-4-3-5-9-19/h3-14H,15-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.434 kcal/mol

Physical Properties
Molecular Weight: 414.457 g/mol	logS: -7.40933	SlogP: 5.30824	Reactive groups: 0

Topological Properties
Globularity: 0.0230275	Sterimol/B1: 3.61559	Sterimol/B2: 3.62212	Sterimol/B3: 4.00493
Sterimol/B4: 9.54004	Sterimol/L: 17.6826

Surface and Volume Properties
Accessible surface: 717.291	Positive charged surface: 405.03	Negative charged surface: 312.261	Volume: 397.875
Hydrophobic surface: 619.195	Hydrophilic surface: 98.096

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.