MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02396787

Type: Neutral
Formula: C₂₂H₃₀O₅

SMILES:

OC(C(c1cc(C)c(cc1)C)c1cc(C)c(cc1)C)C(O)C(O)C(O)CO

InChI:

InChI=1/C22H30O5/c1-12-5-7-16(9-14(12)3)19(17-8-6-13(2)15(4)10-17)21(26)22(27)20(25)18(24)11-23/h5-10,18-27H,11H2,1-4H3/t18-,20-,21+,22+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.131 kcal/mol

Physical Properties
Molecular Weight: 374.477 g/mol	logS: -3.94535	SlogP: 1.48808	Reactive groups: 0

Topological Properties
Globularity: 0.163902	Sterimol/B1: 2.00536	Sterimol/B2: 3.21331	Sterimol/B3: 5.17808
Sterimol/B4: 10.1592	Sterimol/L: 16.6682

Surface and Volume Properties
Accessible surface: 660.508	Positive charged surface: 427.822	Negative charged surface: 232.686	Volume: 376.5
Hydrophobic surface: 494.323	Hydrophilic surface: 166.185

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 4

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.