PUBCHEM-ZINC05166389

MMsINC code: MMs03218892

• Type: Neutral
• Formula: C₂₂H₃₀O₆
• SMILES: O1CC23C(C(O)C1(O)C14C2C(OC(=O)C)CC(C1)C(=C)C4=O)C(CCC3)(C)C
• InChI: InChI=1/C22H30O6/c1-11-13-8-14(28-12(2)23)15-20-7-5-6-19(3,4)16(20)18(25)22(26,27-10-20)21(15,9-13)17(11)24/h13-16,18,25-26H,1,5-10H2,2-4H3/t13-,14-,15+,16-,18+,20-,21+,22-/m1/s1

Potential Energy
Epot(MMFF94)=153.487 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 390.476 g/mol
• logS: -3.73999
• SlogP: 1.9756
• Reactive groups: 1

Topological Properties

• Globularity: 0.212995
• Sterimol/B1: 2.43087
• Sterimol/B2: 3.10176
• Sterimol/B3: 4.39904
• Sterimol/B4: 9.7062
• Sterimol/L: 13.1425

Surface and Volume Properties

• Accessible surface: 547.251
• Positive charged surface: 364.471
• Negative charged surface: 182.781
• Volume: 358.75
• Hydrophobic surface: 368.651
• Hydrophilic surface: 178.6

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1