PUBCHEM-ZINC05830607

MMsINC code: MMs03405340

• Type: Neutral
• Formula: C₂₂H₂₆O₈
• SMILES: O1C(C2CCC3(CC=C(CCC23OC(=O)C)C(O)=O)C1=O)(\C=C\C=C(\C(O)=O)/C)C
• InChI: InChI=1/C22H26O8/c1-13(17(24)25)5-4-9-20(3)16-8-11-21(19(28)30-20)10-6-15(18(26)27)7-12-22(16,21)29-14(2)23/h4-6,9,16H,7-8,10-12H2,1-3H3,(H,24,25)(H,26,27)/b9-4+,13-5-/t16-,20+,21+,22-/m0/s1

Potential Energy
Epot(MMFF94)=98.0502 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 418.442 g/mol
• logS: -2.80017
• SlogP: 2.7822
• Reactive groups: 0

Topological Properties

• Globularity: 0.16328
• Sterimol/B1: 4.48948
• Sterimol/B2: 4.50265
• Sterimol/B3: 5.6846
• Sterimol/B4: 6.36472
• Sterimol/L: 15.5926

Surface and Volume Properties

• Accessible surface: 635.911
• Positive charged surface: 373.749
• Negative charged surface: 262.162
• Volume: 377.875
• Hydrophobic surface: 385.316
• Hydrophilic surface: 250.595

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