PUBCHEM-ZINC03872513

MMsINC code: MMs03081318

• Type: Neutral
• Formula: C₂₂H₂₆O₅
• SMILES: O(C(=O)CCC(O)=O)c1cc2CCC3C4CCC(=O)C4(CCC3c2cc1)C
• InChI: InChI=1/C22H26O5/c1-22-11-10-16-15-5-3-14(27-21(26)9-8-20(24)25)12-13(15)2-4-17(16)18(22)6-7-19(22)23/h3,5,12,16-18H,2,4,6-11H2,1H3,(H,24,25)/t16-,17-,18-,22+/m0/s1

Potential Energy
Epot(MMFF94)=82.3417 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 370.445 g/mol
• logS: -4.58037
• SlogP: 3.88197
• Reactive groups: 0

Topological Properties

• Globularity: 0.0552252
• Sterimol/B1: 2.1119
• Sterimol/B2: 3.43393
• Sterimol/B3: 5.13526
• Sterimol/B4: 5.52606
• Sterimol/L: 20.1503

Surface and Volume Properties

• Accessible surface: 613.661
• Positive charged surface: 399.319
• Negative charged surface: 214.342
• Volume: 352.5
• Hydrophobic surface: 427.198
• Hydrophilic surface: 186.463

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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