NCID-ZINC05052865

MMsINC code: MMs02434216

• Type: Neutral
• Formula: C₂₂H₂₈O₆
• SMILES: O(C(=O)CCC(O)=O)C1C2(C(CC1O)C1C(CC2)c2c(cc(O)cc2)CC1)C
• InChI: InChI=1/C22H28O6/c1-22-9-8-15-14-5-3-13(23)10-12(14)2-4-16(15)17(22)11-18(24)21(22)28-20(27)7-6-19(25)26/h3,5,10,15-18,21,23-24H,2,4,6-9,11H2,1H3,(H,25,26)/t15-,16-,17-,18-,21-,22+/m0/s1

Potential Energy
Epot(MMFF94)=93.1788 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 388.46 g/mol
• logS: -4.18447
• SlogP: 2.99567
• Reactive groups: 1

Topological Properties

• Globularity: 0.0711443
• Sterimol/B1: 1.969
• Sterimol/B2: 4.03197
• Sterimol/B3: 5.61887
• Sterimol/B4: 6.60189
• Sterimol/L: 19.7818

Surface and Volume Properties

• Accessible surface: 634.311
• Positive charged surface: 437.185
• Negative charged surface: 197.126
• Volume: 364
• Hydrophobic surface: 404.184
• Hydrophilic surface: 230.127

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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