PUBCHEM-ZINC05764336

MMsINC code: MMs03377829

• Type: Neutral
• Formula: C₂₃H₃₂O₅
• SMILES: O1CC(=CC1=O)C1CCC2(O)C3C(CC(O)C12C)C1(C(CC(=O)CC1)CC3)C
• InChI: InChI=1/C23H32O5/c1-21-7-5-15(24)10-14(21)3-4-17-18(21)11-19(25)22(2)16(6-8-23(17,22)27)13-9-20(26)28-12-13/h9,14,16-19,25,27H,3-8,10-12H2,1-2H3/t14-,16-,17-,18-,19-,21+,22+,23+/m1/s1

Potential Energy
Epot(MMFF94)=159.734 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 388.504 g/mol
• logS: -3.64107
• SlogP: 2.7833
• Reactive groups: 0

Topological Properties

• Globularity: 0.24748
• Sterimol/B1: 3.17033
• Sterimol/B2: 3.52262
• Sterimol/B3: 5.3913
• Sterimol/B4: 5.97156
• Sterimol/L: 14.6774

Surface and Volume Properties

• Accessible surface: 553.039
• Positive charged surface: 363.357
• Negative charged surface: 189.682
• Volume: 368.25
• Hydrophobic surface: 327.4
• Hydrophilic surface: 225.639

Pharmacophoric Properties

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