PUBCHEM-ZINC06067518

MMsINC code: MMs03520468

• Type: Neutral
• Formula: C₂₁H₃₀O₆
• SMILES: O1CC23CC(O)C4C(C2CCC3(O)C1(O)CO)CCC1=CC(=O)CCC14C
• InChI: InChI=1/C21H30O6/c1-18-6-4-13(23)8-12(18)2-3-14-15-5-7-20(25)19(15,9-16(24)17(14)18)11-27-21(20,26)10-22/h8,14-17,22,24-26H,2-7,9-11H2,1H3/t14-,15-,16-,17+,18-,19+,20+,21-/m0/s1

Potential Energy
Epot(MMFF94)=161.63 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 378.465 g/mol
• logS: -2.42111
• SlogP: 0.9114
• Reactive groups: 1

Topological Properties

• Globularity: 0.144468
• Sterimol/B1: 2.04468
• Sterimol/B2: 3.99365
• Sterimol/B3: 4.99103
• Sterimol/B4: 6.02397
• Sterimol/L: 15.9138

Surface and Volume Properties

• Accessible surface: 545.81
• Positive charged surface: 393.95
• Negative charged surface: 151.86
• Volume: 347.875
• Hydrophobic surface: 337.821
• Hydrophilic surface: 207.989

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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