PUBCHEM-ZINC05750865

MMsINC code: MMs03370391

• 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)=143.467 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: 0.142058
• Sterimol/B1: 2.14116
• Sterimol/B2: 4.12636
• Sterimol/B3: 6.28247
• Sterimol/B4: 6.7461
• Sterimol/L: 17.5899

Surface and Volume Properties

• Accessible surface: 617.074
• Positive charged surface: 430.287
• Negative charged surface: 186.787
• Volume: 399.25
• Hydrophobic surface: 402.643
• Hydrophilic surface: 214.431

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