NCID-ZINC05341400

MMsINC code: MMs02453709

• Type: Neutral
• Formula: C₂₈H₄₄O₅
• SMILES: O1CCCCC1OC1CC2=CCC3C4CCC(O)(CC(OCC)=O)C4(CCC3C2(CC1)C)C
• InChI: InChI=1/C28H44O5/c1-4-31-24(29)18-28(30)15-12-23-21-9-8-19-17-20(33-25-7-5-6-16-32-25)10-13-26(19,2)22(21)11-14-27(23,28)3/h8,20-23,25,30H,4-7,9-18H2,1-3H3/t20-,21-,22+,23-,25+,26-,27-,28+/m0/s1

Potential Energy
Epot(MMFF94)=154.457 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 460.655 g/mol
• logS: -5.35673
• SlogP: 5.5453
• Reactive groups: 1

Topological Properties

• Globularity: 0.063506
• Sterimol/B1: 2.23486
• Sterimol/B2: 3.05003
• Sterimol/B3: 5.23427
• Sterimol/B4: 6.7716
• Sterimol/L: 22.7332

Surface and Volume Properties

• Accessible surface: 742.779
• Positive charged surface: 582.185
• Negative charged surface: 160.594
• Volume: 468
• Hydrophobic surface: 624.027
• Hydrophilic surface: 118.752

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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: 1
• Oprea's lead like rule: 0