IBS-ZINC03881608

MMsINC code: MMs01871338

• Type: Neutral
• Formula: C₂₂H₃₂O₅
• SMILES: OC1(C(=O)CO)C2(CC(O)C3C(C2CC1C)CCC1=CC(=O)CCC13C)C
• InChI: InChI=1/C22H32O5/c1-12-8-16-15-5-4-13-9-14(24)6-7-20(13,2)19(15)17(25)10-21(16,3)22(12,27)18(26)11-23/h9,12,15-17,19,23,25,27H,4-8,10-11H2,1-3H3/t12-,15+,16-,17-,19-,20+,21+,22+/m1/s1

Potential Energy
Epot(MMFF94)=152.946 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 376.493 g/mol
• logS: -3.13654
• SlogP: 2.0276
• Reactive groups: 1

Topological Properties

• Globularity: 0.20143
• Sterimol/B1: 2.09731
• Sterimol/B2: 2.52031
• Sterimol/B3: 5.97064
• Sterimol/B4: 6.45124
• Sterimol/L: 15.6728

Surface and Volume Properties

• Accessible surface: 559.531
• Positive charged surface: 383.479
• Negative charged surface: 176.052
• Volume: 361.75
• Hydrophobic surface: 343.183
• Hydrophilic surface: 216.348

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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