MICROSOURCE-ZINC03978243

MMsINC code: MMs02188892

• Type: Neutral
• Formula: C₄₀H₅₈O₂
• SMILES: Oc1c(cc2c(CCC3C(CCCC23C)(C)C)c1C(C)C)-c1cc2c(CCC3C(CCCC23C)(C)C)c(C(C)C)c1O
• InChI: InChI=1/C40H58O2/c1-23(2)33-25-13-15-31-37(5,6)17-11-19-39(31,9)29(25)21-27(35(33)41)28-22-30-26(34(24(3)4)36(28)42)14-16-32-38(7,8)18-12-20-40(30,32)10/h21-24,31-32,41-42H,11-20H2,1-10H3/t31-,32+,39-,40-/m1/s1

Potential Energy
Epot(MMFF94)=243.893 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 570.902 g/mol
• logS: -16.2307
• SlogP: 11.0719
• Reactive groups: 0

Topological Properties

• Globularity: 0.157194
• Sterimol/B1: 2.35353
• Sterimol/B2: 4.16259
• Sterimol/B3: 7.30292
• Sterimol/B4: 9.91063
• Sterimol/L: 19.4882

Surface and Volume Properties

• Accessible surface: 868.432
• Positive charged surface: 626.312
• Negative charged surface: 240.711
• Volume: 609
• Hydrophobic surface: 668.768
• Hydrophilic surface: 199.664

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0