MMsINC Database Search


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MMsINC code: MMs01786261

Type: Neutral
Formula: C₂₅H₃₀O₃

SMILES:

O(C)c1cc(C)c(\C=C\C(=O)\C=C\c2c(C)c(C)c(OC)cc2C)c(C)c1C

InChI:

InChI=1/C25H30O3/c1-15-13-24(27-7)19(5)17(3)22(15)11-9-21(26)10-12-23-16(2)14-25(28-8)20(6)18(23)4/h9-14H,1-8H3/b11-9+,12-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.77 kcal/mol

Physical Properties
Molecular Weight: 378.512 g/mol	logS: -6.78671	SlogP: 5.85002	Reactive groups: 1

Topological Properties
Globularity: 0.0375762	Sterimol/B1: 2.01677	Sterimol/B2: 3.58036	Sterimol/B3: 3.92806
Sterimol/B4: 7.66707	Sterimol/L: 20.4287

Surface and Volume Properties
Accessible surface: 707.394	Positive charged surface: 497.417	Negative charged surface: 209.977	Volume: 406.25
Hydrophobic surface: 669.79	Hydrophilic surface: 37.604

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.