NCID-ZINC04758934

MMsINC code: MMs02401054

• Type: Neutral
• Formula: C₂₅H₂₉Cl₃O₅
• SMILES: ClC(Cl)(Cl)C(OC1CCC2C3C(C4C(=CC(=O)CC4)CC3)CCC12C)OC(=O)c1occc1
• InChI: InChI=1/C25H29Cl3O5/c1-24-11-10-17-16-7-5-15(29)13-14(16)4-6-18(17)19(24)8-9-21(24)32-23(25(26,27)28)33-22(30)20-3-2-12-31-20/h2-3,12-13,16-19,21,23H,4-11H2,1H3/t16-,17+,18+,19-,21-,23+,24-/m0/s1

Potential Energy
Epot(MMFF94)=137.423 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 515.861 g/mol
• logS: -8.51016
• SlogP: 7.0796
• Reactive groups: 1

Topological Properties

• Globularity: 0.0737299
• Sterimol/B1: 2.94391
• Sterimol/B2: 5.16151
• Sterimol/B3: 5.35989
• Sterimol/B4: 6.44892
• Sterimol/L: 19.0753

Surface and Volume Properties

• Accessible surface: 715.921
• Positive charged surface: 353.915
• Negative charged surface: 362.006
• Volume: 447
• Hydrophobic surface: 469.484
• Hydrophilic surface: 246.437

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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