MMsINC Database Search


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MMsINC code: MMs02828998

Type: Neutral
Formula: C₂₂H₂₈O₃

SMILES:

O(C(=O)CCCOc1ccc(cc1)C(C)(C)C)c1cc(C)c(cc1)C

InChI:

InChI=1/C22H28O3/c1-16-8-11-20(15-17(16)2)25-21(23)7-6-14-24-19-12-9-18(10-13-19)22(3,4)5/h8-13,15H,6-7,14H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.144 kcal/mol

Physical Properties
Molecular Weight: 340.463 g/mol	logS: -6.62687	SlogP: 5.36554	Reactive groups: 0

Topological Properties
Globularity: 0.027392	Sterimol/B1: 2.71581	Sterimol/B2: 3.46209	Sterimol/B3: 3.56814
Sterimol/B4: 4.70943	Sterimol/L: 21.8078

Surface and Volume Properties
Accessible surface: 667.106	Positive charged surface: 431.343	Negative charged surface: 235.763	Volume: 362.125
Hydrophobic surface: 576.257	Hydrophilic surface: 90.849

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.