MMsINC Database Search


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MMsINC code: MMs03147846

Type: Neutral
Formula: C₂₂H₂₈O₃

SMILES:

O(C(=O)C(O)(c1ccccc1)c1ccccc1)CCCCC(C)(C)C

InChI:

InChI=1/C22H28O3/c1-21(2,3)16-10-11-17-25-20(23)22(24,18-12-6-4-7-13-18)19-14-8-5-9-15-19/h4-9,12-15,24H,10-11,16-17H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.775 kcal/mol

Physical Properties
Molecular Weight: 340.463 g/mol	logS: -6.43705	SlogP: 4.9936	Reactive groups: 0

Topological Properties
Globularity: 0.0772064	Sterimol/B1: 2.69739	Sterimol/B2: 5.24926	Sterimol/B3: 5.72709
Sterimol/B4: 5.72841	Sterimol/L: 17.4806

Surface and Volume Properties
Accessible surface: 658.698	Positive charged surface: 419.188	Negative charged surface: 239.509	Volume: 359.25
Hydrophobic surface: 561.463	Hydrophilic surface: 97.235

Pharmacophoric Properties
Hydrogen bond donors: 1	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.