MMsINC Database Search


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MMsINC code: MMs02232429

Type: Neutral
Formula: C₂₃H₃₂O₂

SMILES:

O(C)c1ccc(cc1)C(C)c1cc(C(C)(C)C)c(O)c(c1)C(C)(C)C

InChI:

InChI=1/C23H32O2/c1-15(16-9-11-18(25-8)12-10-16)17-13-19(22(2,3)4)21(24)20(14-17)23(5,6)7/h9-15,24H,1-8H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.018 kcal/mol

Physical Properties
Molecular Weight: 340.507 g/mol	logS: -7.11717	SlogP: 6.1476	Reactive groups: 0

Topological Properties
Globularity: 0.2004	Sterimol/B1: 2.11678	Sterimol/B2: 4.54324	Sterimol/B3: 6.63859
Sterimol/B4: 7.09271	Sterimol/L: 15.5492

Surface and Volume Properties
Accessible surface: 620.37	Positive charged surface: 432.163	Negative charged surface: 188.208	Volume: 370.5
Hydrophobic surface: 481.04	Hydrophilic surface: 139.33

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.