PUBCHEM-ZINC05764331

MMsINC code: MMs03377822

• Type: Neutral
• Formula: C₂₄H₃₄O₆
• SMILES: OC1(CCC2C3C(CCC12C)C1(C(CC3C(OC)=O)=CC(=O)CC1)C)CCC(O)=O
• InChI: InChI=1/C24H34O6/c1-22-8-4-15(25)12-14(22)13-16(21(28)30-3)20-17(22)5-9-23(2)18(20)6-10-24(23,29)11-7-19(26)27/h12,16-18,20,29H,4-11,13H2,1-3H3,(H,26,27)/t16-,17+,18-,20+,22+,23-,24-/m1/s1

Potential Energy
Epot(MMFF94)=124.455 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 418.53 g/mol
• logS: -3.56613
• SlogP: 3.5133
• Reactive groups: 1

Topological Properties

• Globularity: 0.12996
• Sterimol/B1: 2.87109
• Sterimol/B2: 2.89134
• Sterimol/B3: 5.0175
• Sterimol/B4: 7.63002
• Sterimol/L: 17.7261

Surface and Volume Properties

• Accessible surface: 618.555
• Positive charged surface: 425.983
• Negative charged surface: 192.573
• Volume: 398.625
• Hydrophobic surface: 400.791
• Hydrophilic surface: 217.764

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