PUBCHEM-ZINC05514887

MMsINC code: MMs03294284

• Type: Neutral
• Formula: C₂₃H₃₆O₅
• SMILES: OC1CC(=O)C(C\C=C\CCCC(OC)=O)C1\C=C\CC(O)(CCCC)C=C
• InChI: InChI=1/C23H36O5/c1-4-6-15-23(27,5-2)16-11-13-19-18(20(24)17-21(19)25)12-9-7-8-10-14-22(26)28-3/h5,7,9,11,13,18-19,21,25,27H,2,4,6,8,10,12,14-17H2,1,3H3/b9-7+,13-11+/t18-,19-,21-,23-/m1/s1

Potential Energy
Epot(MMFF94)=64.2258 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 392.536 g/mol
• logS: -3.20579
• SlogP: 3.8957
• Reactive groups: 1

Topological Properties

• Globularity: 0.0518808
• Sterimol/B1: 3.56599
• Sterimol/B2: 3.60229
• Sterimol/B3: 4.45179
• Sterimol/B4: 9.62979
• Sterimol/L: 21.4849

Surface and Volume Properties

• Accessible surface: 777.651
• Positive charged surface: 584.547
• Negative charged surface: 193.103
• Volume: 418.5
• Hydrophobic surface: 557.17
• Hydrophilic surface: 220.481

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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