MMsINC Database Search


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MMsINC code: MMs03409916

Type: Neutral
Formula: C₂₃H₂₈O₂

SMILES:

O(Cc1ccc(cc1)C(C)(C)C)C(=O)\C=C/c1ccc(cc1)C(C)C

InChI:

InChI=1/C23H28O2/c1-17(2)20-11-6-18(7-12-20)10-15-22(24)25-16-19-8-13-21(14-9-19)23(3,4)5/h6-15,17H,16H2,1-5H3/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.246 kcal/mol

Physical Properties
Molecular Weight: 336.475 g/mol	logS: -7.56427	SlogP: 6.1305	Reactive groups: 0

Topological Properties
Globularity: 0.0442269	Sterimol/B1: 2.87359	Sterimol/B2: 3.24889	Sterimol/B3: 4.49897
Sterimol/B4: 6.55076	Sterimol/L: 19.7078

Surface and Volume Properties
Accessible surface: 657.726	Positive charged surface: 427.31	Negative charged surface: 230.416	Volume: 364.875
Hydrophobic surface: 542.531	Hydrophilic surface: 115.195

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

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Ions/Tautomers related molecules: no related molecules available.