PUBCHEM-ZINC05764321

MMsINC code: MMs03377811

• Type: Neutral
• Formula: C₂₂H₂₈O₅
• SMILES: OC1(C(=O)CO)C2(CC(O)C3C(C2CC1=C)C=CC1=CC(=O)CCC13C)C
• InChI: InChI=1/C22H28O5/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/h4-5,9,15-17,19,23,25,27H,1,6-8,10-11H2,2-3H3/t15-,16+,17+,19+,20-,21+,22-/m0/s1

Potential Energy
Epot(MMFF94)=164.719 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 372.461 g/mol
• logS: -2.39435
• SlogP: 1.7237
• Reactive groups: 1

Topological Properties

• Globularity: 0.118421
• Sterimol/B1: 2.10141
• Sterimol/B2: 3.96658
• Sterimol/B3: 5.39692
• Sterimol/B4: 5.95359
• Sterimol/L: 15.9238

Surface and Volume Properties

• Accessible surface: 558.74
• Positive charged surface: 356.04
• Negative charged surface: 202.7
• Volume: 351.5
• Hydrophobic surface: 318.205
• Hydrophilic surface: 240.535

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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