NCID-ZINC04538468

MMsINC code: MMs02390803

• Type: Neutral
• Formula: C₂₂H₃₆O₇
• SMILES: O(C(=O)C)C1C2CCC3C1(CC(O)C1(O)C(CC(O)C1(C)C)C3(O)C)CC2(O)C
• InChI: InChI=1/C22H36O7/c1-11(23)29-17-12-6-7-13-20(5,27)14-8-15(24)18(2,3)22(14,28)16(25)9-21(13,17)10-19(12,4)26/h12-17,24-28H,6-10H2,1-5H3/t12-,13-,14+,15-,16-,17-,19+,20-,21+,22+/m0/s1

Potential Energy
Epot(MMFF94)=214.365 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 412.523 g/mol
• logS: -2.03719
• SlogP: 0.7391
• Reactive groups: 0

Topological Properties

• Globularity: 0.255407
• Sterimol/B1: 2.10528
• Sterimol/B2: 3.78994
• Sterimol/B3: 4.73969
• Sterimol/B4: 9.0579
• Sterimol/L: 13.3402

Surface and Volume Properties

• Accessible surface: 585.707
• Positive charged surface: 416.953
• Negative charged surface: 168.755
• Volume: 383.5
• Hydrophobic surface: 355.608
• Hydrophilic surface: 230.099

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

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