NCID-ZINC05924207

MMsINC code: MMs02511795

• Type: Neutral
• Formula: C₂₂H₃₄O₆
• SMILES: O1C2C(O)C(CCC\C(=C/CCC1(C)C(OC(=O)C)CC2C(C(O)=O)=C)\C)C
• InChI: InChI=1/C22H34O6/c1-13-8-6-10-14(2)19(24)20-17(15(3)21(25)26)12-18(27-16(4)23)22(5,28-20)11-7-9-13/h9,14,17-20,24H,3,6-8,10-12H2,1-2,4-5H3,(H,25,26)/b13-9+/t14-,17-,18+,19-,20+,22-/m0/s1

Potential Energy
Epot(MMFF94)=110.908 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 394.508 g/mol
• logS: -3.26678
• SlogP: 3.6301
• Reactive groups: 0

Topological Properties

• Globularity: 0.302814
• Sterimol/B1: 2.20391
• Sterimol/B2: 4.24864
• Sterimol/B3: 6.85732
• Sterimol/B4: 7.9268
• Sterimol/L: 14.6671

Surface and Volume Properties

• Accessible surface: 614.702
• Positive charged surface: 407.143
• Negative charged surface: 207.559
• Volume: 391.625
• Hydrophobic surface: 419.361
• Hydrophilic surface: 195.341

Pharmacophoric Properties

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