NCID-ZINC04775831

MMsINC code: MMs02404372

• Type: Neutral
• Formula: C₂₂H₂₈O₆
• SMILES: O(CC(O)=O)C1CCC2C3C(CCC12C)c1c(cc(OCC(O)=O)cc1)CC3
• InChI: InChI=1/C22H28O6/c1-22-9-8-16-15-5-3-14(27-11-20(23)24)10-13(15)2-4-17(16)18(22)6-7-19(22)28-12-21(25)26/h3,5,10,16-19H,2,4,6-9,11-12H2,1H3,(H,23,24)(H,25,26)/t16-,17-,18-,19-,22-/m0/s1

Potential Energy
Epot(MMFF94)=131.707 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 388.46 g/mol
• logS: -4.96758
• SlogP: 3.47587
• Reactive groups: 0

Topological Properties

• Globularity: 0.0424987
• Sterimol/B1: 2.20614
• Sterimol/B2: 4.10774
• Sterimol/B3: 4.57568
• Sterimol/B4: 4.83059
• Sterimol/L: 21.0882

Surface and Volume Properties

• Accessible surface: 633.829
• Positive charged surface: 432.505
• Negative charged surface: 201.324
• Volume: 365.875
• Hydrophobic surface: 405.725
• Hydrophilic surface: 228.104

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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