NCID-ZINC01667796

MMsINC code: MMs02303908

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=237.153 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: 0.141084
• Sterimol/B1: 2.80189
• Sterimol/B2: 3.04587
• Sterimol/B3: 5.4383
• Sterimol/B4: 8.05946
• Sterimol/L: 17.289

Surface and Volume Properties

• Accessible surface: 607.624
• Positive charged surface: 425.714
• Negative charged surface: 181.91
• Volume: 360.5
• Hydrophobic surface: 393.897
• Hydrophilic surface: 213.727

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