NCID-ZINC05004905

MMsINC code: MMs02427140

• Type: Neutral
• Formula: C₂₂H₃₀O₇
• SMILES: O(C(=O)C)C1C2C(C3CC(O)(CC3C1)C(=O)CO)CCC=1C(CC(=O)C=1)C2(O)C
• InChI: InChI=1/C22H30O7/c1-11(24)29-18-6-13-8-22(28,19(26)10-23)9-16(13)15-4-3-12-5-14(25)7-17(12)21(2,27)20(15)18/h5,13,15-18,20,23,27-28H,3-4,6-10H2,1-2H3/t13-,15-,16+,17-,18-,20+,21+,22-/m1/s1

Potential Energy
Epot(MMFF94)=251.674 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 406.475 g/mol
• logS: -2.75875
• SlogP: 0.9331
• Reactive groups: 1

Topological Properties

• Globularity: 0.365654
• Sterimol/B1: 2.52722
• Sterimol/B2: 4.18619
• Sterimol/B3: 5.70187
• Sterimol/B4: 8.2995
• Sterimol/L: 13.8741

Surface and Volume Properties

• Accessible surface: 563.074
• Positive charged surface: 388.453
• Negative charged surface: 174.62
• Volume: 369.25
• Hydrophobic surface: 373.853
• Hydrophilic surface: 189.221

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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: 1