PUBCHEM-ZINC05820800

MMsINC code: MMs03399799

• Type: Neutral
• Formula: C₂₀H₃₆O₇
• SMILES: OC1CC(O)C(\C=C\C(O)CCCCC)C1CC(O)C(O)CCCC(O)=O
• InChI: InChI=1/C20H36O7/c1-2-3-4-6-13(21)9-10-14-15(18(24)12-17(14)23)11-19(25)16(22)7-5-8-20(26)27/h9-10,13-19,21-25H,2-8,11-12H2,1H3,(H,26,27)/b10-9+/t13-,14+,15+,16+,17+,18-,19-/m0/s1

Potential Energy
Epot(MMFF94)=61.4369 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 388.501 g/mol
• logS: -1.82479
• SlogP: 1.2085
• Reactive groups: 0

Topological Properties

• Globularity: 0.0649069
• Sterimol/B1: 3.50076
• Sterimol/B2: 4.41228
• Sterimol/B3: 5.46464
• Sterimol/B4: 9.69668
• Sterimol/L: 18.7315

Surface and Volume Properties

• Accessible surface: 733.436
• Positive charged surface: 554.281
• Negative charged surface: 179.155
• Volume: 389.75
• Hydrophobic surface: 414.196
• Hydrophilic surface: 319.24

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• 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: 1
• Oprea's lead like rule: 0