PUBCHEM-ZINC05161243

MMsINC code: MMs03216665

• Type: Neutral
• Formula: C₂₃H₃₄O₅
• SMILES: OC1(CCC2C3C(CCC12C)C1(C(CC(O)CC1)=CC3)C)C(=O)COC(=O)C
• InChI: InChI=1/C23H34O5/c1-14(24)28-13-20(26)23(27)11-8-19-17-5-4-15-12-16(25)6-9-21(15,2)18(17)7-10-22(19,23)3/h4,16-19,25,27H,5-13H2,1-3H3/t16-,17+,18-,19-,21-,22-,23-/m0/s1

Potential Energy
Epot(MMFF94)=138.084 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 390.52 g/mol
• logS: -4.36361
• SlogP: 3.1734
• Reactive groups: 1

Topological Properties

• Globularity: 0.0806356
• Sterimol/B1: 2.2831
• Sterimol/B2: 2.41089
• Sterimol/B3: 4.70464
• Sterimol/B4: 7.60004
• Sterimol/L: 18.5625

Surface and Volume Properties

• Accessible surface: 614.009
• Positive charged surface: 422.099
• Negative charged surface: 191.91
• Volume: 383.875
• Hydrophobic surface: 426.878
• Hydrophilic surface: 187.131

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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