MMsINC Database Search


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MMsINC code: MMs00650181

Type: Neutral
Formula: C₂₆H₂₅NO₅

SMILES:

O(CC(=O)Nc1ccccc1C(OCC(=O)c1ccc(cc1)C)=O)c1cc(C)c(cc1)C

InChI:

InChI=1/C26H25NO5/c1-17-8-11-20(12-9-17)24(28)15-32-26(30)22-6-4-5-7-23(22)27-25(29)16-31-21-13-10-18(2)19(3)14-21/h4-14H,15-16H2,1-3H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.625 kcal/mol

Physical Properties
Molecular Weight: 431.488 g/mol	logS: -7.33443	SlogP: 4.66906	Reactive groups: 0

Topological Properties
Globularity: 0.0152063	Sterimol/B1: 2.36167	Sterimol/B2: 3.12985	Sterimol/B3: 3.48488
Sterimol/B4: 11.9986	Sterimol/L: 21.8269

Surface and Volume Properties
Accessible surface: 773.639	Positive charged surface: 453.736	Negative charged surface: 319.903	Volume: 418.75
Hydrophobic surface: 665.127	Hydrophilic surface: 108.512

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.