PUBCHEM-ZINC05247541

MMsINC code: MMs03227563

• Type: Neutral
• Formula: C₂₂H₃₄O₆
• SMILES: OC12C3C(CCC1(C)C(CC2)C(OCC)=O)C1(CCC(=O)CC1(O)CC3)CO
• InChI: InChI=1/C22H34O6/c1-3-28-18(25)17-7-11-22(27)16-6-10-21(26)12-14(24)4-9-20(21,13-23)15(16)5-8-19(17,22)2/h15-17,23,26-27H,3-13H2,1-2H3/t15-,16+,17-,19-,20+,21-,22+/m1/s1

Potential Energy
Epot(MMFF94)=158.76 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 394.508 g/mol
• logS: -2.27282
• SlogP: 1.9797
• Reactive groups: 0

Topological Properties

• Globularity: 0.180757
• Sterimol/B1: 2.57385
• Sterimol/B2: 4.05746
• Sterimol/B3: 4.88206
• Sterimol/B4: 7.579
• Sterimol/L: 14.9106

Surface and Volume Properties

• Accessible surface: 587.309
• Positive charged surface: 416.889
• Negative charged surface: 170.42
• Volume: 375.75
• Hydrophobic surface: 390.239
• Hydrophilic surface: 197.07

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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