PUBCHEM-ZINC06186390

MMsINC code: MMs03587484

• Type: Neutral
• Formula: C₂₁H₃₂O₅
• SMILES: O(C(=O)C)C1CC2C(CCC3(C2CCC3=O)C)C2(CCC(O)CC12O)C
• InChI: InChI=1/C21H32O5/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/h13-16,18,23,25H,4-11H2,1-3H3/t13-,14+,15+,16+,18-,19-,20-,21+/m1/s1

Potential Energy
Epot(MMFF94)=134.502 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 364.482 g/mol
• logS: -2.6008
• SlogP: 2.6156
• Reactive groups: 0

Topological Properties

• Globularity: 0.219887
• Sterimol/B1: 2.42709
• Sterimol/B2: 3.0469
• Sterimol/B3: 5.20639
• Sterimol/B4: 8.67516
• Sterimol/L: 13.1665

Surface and Volume Properties

• Accessible surface: 542.561
• Positive charged surface: 370.276
• Negative charged surface: 172.285
• Volume: 351.625
• Hydrophobic surface: 390.391
• Hydrophilic surface: 152.17

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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