MMsINC Database Search


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MMsINC code: MMs03135911

Type: Neutral
Formula: C₂₂H₂₆O₄

SMILES:

O(C(=O)C(Cc1cc(cc(c1)C)C)(C(OCC)=O)c1ccccc1)CC

InChI:

InChI=1/C22H26O4/c1-5-25-20(23)22(21(24)26-6-2,19-10-8-7-9-11-19)15-18-13-16(3)12-17(4)14-18/h7-14H,5-6,15H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4458 kcal/mol

Physical Properties
Molecular Weight: 354.446 g/mol	logS: -5.417	SlogP: 3.91011	Reactive groups: 0

Topological Properties
Globularity: 0.355017	Sterimol/B1: 2.53379	Sterimol/B2: 5.56225	Sterimol/B3: 6.02916
Sterimol/B4: 8.2638	Sterimol/L: 14.0817

Surface and Volume Properties
Accessible surface: 601.824	Positive charged surface: 391.403	Negative charged surface: 210.421	Volume: 360.125
Hydrophobic surface: 532.494	Hydrophilic surface: 69.33

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.