NCID-ZINC05845222

MMsINC code: MMs02506533

• Type: Neutral
• Formula: C₂₀H₃₂O₅
• SMILES: O1C2CC(C(=C)C1=O)C(O)C(O)C(CCC\C(=C/CCC2(O)C)\C)C
• InChI: InChI=1/C20H32O5/c1-12-7-5-9-13(2)17(21)18(22)15-11-16(25-19(23)14(15)3)20(4,24)10-6-8-12/h8,13,15-18,21-22,24H,3,5-7,9-11H2,1-2,4H3/b12-8+/t13-,15-,16-,17+,18+,20+/m0/s1

Potential Energy
Epot(MMFF94)=178.79 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 352.471 g/mol
• logS: -2.71586
• SlogP: 2.4936
• Reactive groups: 0

Topological Properties

• Globularity: 0.21284
• Sterimol/B1: 2.32941
• Sterimol/B2: 2.45414
• Sterimol/B3: 4.84197
• Sterimol/B4: 9.04986
• Sterimol/L: 13.4267

Surface and Volume Properties

• Accessible surface: 539.23
• Positive charged surface: 354.047
• Negative charged surface: 185.184
• Volume: 351.125
• Hydrophobic surface: 317.744
• Hydrophilic surface: 221.486

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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