PUBCHEM-ZINC06158926

MMsINC code: MMs03570013

• Type: Neutral
• Formula: C₂₁H₃₀O₅
• SMILES: O(C(=O)C)C1CC2C(CCC3(C2CCC3=O)C)C2(CCC(=O)CC12O)C
• InChI: InChI=1/C21H30O5/c1-12(22)26-18-10-14-15-4-5-17(24)19(15,2)8-7-16(14)20(3)9-6-13(23)11-21(18,20)25/h14-16,18,25H,4-11H2,1-3H3/t14-,15+,16+,18+,19-,20-,21+/m1/s1

Potential Energy
Epot(MMFF94)=136.349 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 362.466 g/mol
• logS: -2.49499
• SlogP: 2.8238
• Reactive groups: 0

Topological Properties

• Globularity: 0.231134
• Sterimol/B1: 2.39727
• Sterimol/B2: 3.66331
• Sterimol/B3: 4.20684
• Sterimol/B4: 9.33357
• Sterimol/L: 13.2565

Surface and Volume Properties

• Accessible surface: 538.486
• Positive charged surface: 348.513
• Negative charged surface: 189.973
• Volume: 346.5
• Hydrophobic surface: 381.631
• Hydrophilic surface: 156.855

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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