PUBCHEM-ZINC05178952

MMsINC code: MMs03221135

• Type: Neutral
• Formula: C₂₅H₃₄O₆
• SMILES: O1C2(CCC3C4C(C5(C(=CC(=O)C=C5)CC4)C)C(O)CC23C)C(=O)COC1(OCC)C
• InChI: InChI=1/C25H34O6/c1-5-29-24(4)30-14-20(28)25(31-24)11-9-18-17-7-6-15-12-16(26)8-10-22(15,2)21(17)19(27)13-23(18,25)3/h8,10,12,17-19,21,27H,5-7,9,11,13-14H2,1-4H3/t17-,18+,19+,21+,22-,23+,24+,25-/m1/s1

Potential Energy
Epot(MMFF94)=152.034 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 430.541 g/mol
• logS: -5.10508
• SlogP: 3.33
• Reactive groups: 1

Topological Properties

• Globularity: 0.114517
• Sterimol/B1: 2.93408
• Sterimol/B2: 4.11302
• Sterimol/B3: 4.31676
• Sterimol/B4: 6.47215
• Sterimol/L: 17.806

Surface and Volume Properties

• Accessible surface: 631.28
• Positive charged surface: 433.598
• Negative charged surface: 197.682
• Volume: 410
• Hydrophobic surface: 449.719
• Hydrophilic surface: 181.561

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 6
• 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