MMsINC Database Search


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MMsINC code: MMs02867934

Type: Neutral
Formula: C₂₆H₂₆O₄

SMILES:

O(C(=O)C(C)c1cc(ccc1)C(=O)c1ccccc1)c1cc(C(C)(C)C)c(O)cc1

InChI:

InChI=1/C26H26O4/c1-17(25(29)30-21-13-14-23(27)22(16-21)26(2,3)4)19-11-8-12-20(15-19)24(28)18-9-6-5-7-10-18/h5-17,27H,1-4H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.662 kcal/mol

Physical Properties
Molecular Weight: 402.49 g/mol	logS: -7.17917	SlogP: 5.6298	Reactive groups: 0

Topological Properties
Globularity: 0.0644944	Sterimol/B1: 2.23037	Sterimol/B2: 4.17008	Sterimol/B3: 4.4268
Sterimol/B4: 7.8426	Sterimol/L: 20.7392

Surface and Volume Properties
Accessible surface: 709.772	Positive charged surface: 414.521	Negative charged surface: 295.251	Volume: 401.375
Hydrophobic surface: 550.962	Hydrophilic surface: 158.81

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

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Ions/Tautomers related molecules: no related molecules available.