PUBCHEM-ZINC06500205

MMsINC code: MMs03769676

• Type: Neutral
• Formula: C₂₂H₃₂O₅
• SMILES: O(C(=O)CCC(O)=O)C1CCC2C3C(C4C(=CC(O)CC4)CC3)CCC12C
• InChI: InChI=1/C22H32O5/c1-22-11-10-16-15-5-3-14(23)12-13(15)2-4-17(16)18(22)6-7-19(22)27-21(26)9-8-20(24)25/h12,14-19,23H,2-11H2,1H3,(H,24,25)/t14-,15+,16-,17-,18+,19-,22+/m1/s1

Potential Energy
Epot(MMFF94)=76.0507 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 376.493 g/mol
• logS: -4.1052
• SlogP: 3.6966
• Reactive groups: 1

Topological Properties

• Globularity: 0.0937601
• Sterimol/B1: 2.37245
• Sterimol/B2: 3.27298
• Sterimol/B3: 5.86583
• Sterimol/B4: 6.15795
• Sterimol/L: 18.6461

Surface and Volume Properties

• Accessible surface: 632.43
• Positive charged surface: 465.28
• Negative charged surface: 167.149
• Volume: 369.125
• Hydrophobic surface: 434.461
• Hydrophilic surface: 197.969

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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