NCID-ZINC05104334

MMsINC code: MMs02440675

• Type: Neutral
• Formula: C₂₁H₃₄O₅
• SMILES: O(C(=O)C)C1CC2(O)C(C3C(C4CCC(O)C4(CC3)C)CC2O)(CC1)C
• InChI: InChI=1/C21H34O5/c1-12(22)26-13-6-9-20(3)16-7-8-19(2)15(4-5-17(19)23)14(16)10-18(24)21(20,25)11-13/h13-18,23-25H,4-11H2,1-3H3/t13-,14-,15+,16+,17-,18-,19+,20+,21+/m0/s1

Potential Energy
Epot(MMFF94)=148.889 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 366.498 g/mol
• logS: -2.70661
• SlogP: 2.4074
• Reactive groups: 0

Topological Properties

• Globularity: 0.163398
• Sterimol/B1: 3.49776
• Sterimol/B2: 4.01106
• Sterimol/B3: 5.23385
• Sterimol/B4: 5.31919
• Sterimol/L: 16.0563

Surface and Volume Properties

• Accessible surface: 564.17
• Positive charged surface: 418.288
• Negative charged surface: 145.881
• Volume: 359.375
• Hydrophobic surface: 397.52
• Hydrophilic surface: 166.65

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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