SIAL-ZINC04583932

MMsINC code: MMs03924572

• Type: Neutral
• Formula: C₂₆H₄₂O₇
• SMILES: OC1CC2CCC3C(CCC(O)=O)(C)C(CCC3(C)C2(CC1)C)(CC(C(O)=O)C)C(OC)=O
• InChI: InChI=1/C26H42O7/c1-16(21(30)31)15-26(22(32)33-5)13-12-24(3)19(25(26,4)11-9-20(28)29)7-6-17-14-18(27)8-10-23(17,24)2/h16-19,27H,6-15H2,1-5H3,(H,28,29)(H,30,31)/t16-,17+,18+,19+,23+,24-,25-,26+/m1/s1

Potential Energy
Epot(MMFF94)=480.341 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 466.615 g/mol
• logS: -5.45496
• SlogP: 4.5051
• Reactive groups: 0

Topological Properties

• Globularity: 0.260758
• Sterimol/B1: 3.68426
• Sterimol/B2: 4.6011
• Sterimol/B3: 5.61977
• Sterimol/B4: 7.01749
• Sterimol/L: 16.356

Surface and Volume Properties

• Accessible surface: 640.717
• Positive charged surface: 449.991
• Negative charged surface: 190.726
• Volume: 434.75
• Hydrophobic surface: 357.567
• Hydrophilic surface: 283.15

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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