MMsINC Database Search


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MMsINC code: MMs02238180

Type: Neutral
Formula: C₂₃H₃₀O₂

SMILES:

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

InChI:

InChI=1/C23H30O2/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/h9-14,24H,1H2,2-8H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.758 kcal/mol

Physical Properties
Molecular Weight: 338.491 g/mol	logS: -7.35975	SlogP: 5.87459	Reactive groups: 0

Topological Properties
Globularity: 0.193427	Sterimol/B1: 2.26934	Sterimol/B2: 4.33715	Sterimol/B3: 4.9592
Sterimol/B4: 9.63476	Sterimol/L: 15.4857

Surface and Volume Properties
Accessible surface: 631.659	Positive charged surface: 427.669	Negative charged surface: 203.991	Volume: 369.25
Hydrophobic surface: 478.983	Hydrophilic surface: 152.676

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.