MMsINC Database Search


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MMsINC code: MMs02476447

Type: Neutral
Formula: C₂₂H₂₆O₄

SMILES:

O(C(=O)C)c1cc(ccc1)C(C(CC)c1cc(OC(=O)C)ccc1)CC

InChI:

InChI=1/C22H26O4/c1-5-21(17-9-7-11-19(13-17)25-15(3)23)22(6-2)18-10-8-12-20(14-18)26-16(4)24/h7-14,21-22H,5-6H2,1-4H3/t21-,22+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5813 kcal/mol

Physical Properties
Molecular Weight: 354.446 g/mol	logS: -6.6441	SlogP: 5.2246	Reactive groups: 0

Topological Properties
Globularity: 0.148716	Sterimol/B1: 2.49512	Sterimol/B2: 4.2087	Sterimol/B3: 6.11295
Sterimol/B4: 8.26281	Sterimol/L: 18.3333

Surface and Volume Properties
Accessible surface: 651.965	Positive charged surface: 406.512	Negative charged surface: 245.452	Volume: 360.75
Hydrophobic surface: 532.482	Hydrophilic surface: 119.483

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.