MMsINC Database Search


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MMsINC code: MMs01649356

Type: Neutral
Formula: C₂₃H₂₈O₃

SMILES:

O(C(=O)c1ccc(cc1)C(C)(C)C)Cc1c(C)c(C(=O)C)c(cc1C)C

InChI:

InChI=1/C23H28O3/c1-14-12-15(2)21(17(4)24)16(3)20(14)13-26-22(25)18-8-10-19(11-9-18)23(5,6)7/h8-12H,13H2,1-7H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.029 kcal/mol

Physical Properties
Molecular Weight: 352.474 g/mol	logS: -7.28812	SlogP: 5.73536	Reactive groups: 0

Topological Properties
Globularity: 0.0978592	Sterimol/B1: 2.24258	Sterimol/B2: 4.06785	Sterimol/B3: 4.88275
Sterimol/B4: 7.79403	Sterimol/L: 17.6493

Surface and Volume Properties
Accessible surface: 650.214	Positive charged surface: 388.283	Negative charged surface: 261.931	Volume: 371.625
Hydrophobic surface: 534.211	Hydrophilic surface: 116.003

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.