NCID-ZINC05340757

MMsINC code: MMs02453240

• Type: Neutral
• Formula: C₂₆H₂₈O₆
• SMILES: O(CC(O)=O)c1ccc(cc1)C1(C2C3C(C(C1)C2)CCC3)c1ccc(OCC(O)=O)cc1
• InChI: InChI=1/C26H28O6/c27-24(28)14-31-19-8-4-17(5-9-19)26(13-16-12-23(26)22-3-1-2-21(16)22)18-6-10-20(11-7-18)32-15-25(29)30/h4-11,16,21-23H,1-3,12-15H2,(H,27,28)(H,29,30)/t16-,21-,22+,23-/m1/s1

Potential Energy
Epot(MMFF94)=205.381 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 436.504 g/mol
• logS: -7.92456
• SlogP: 4.3556
• Reactive groups: 0

Topological Properties

• Globularity: 0.103642
• Sterimol/B1: 2.85627
• Sterimol/B2: 5.19597
• Sterimol/B3: 6.60083
• Sterimol/B4: 6.65119
• Sterimol/L: 18.9904

Surface and Volume Properties

• Accessible surface: 693.833
• Positive charged surface: 453.294
• Negative charged surface: 240.54
• Volume: 411.375
• Hydrophobic surface: 472.031
• Hydrophilic surface: 221.802

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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