BACHEM-ZINC04899862

MMsINC code: MMs00485424

• Type: Neutral
• Formula: C₂₇H₄₁NO₂
• SMILES: O(Cc1ccccc1)C(=O)C(NC\C=C(\CC\C=C(\CCC=C(C)C)/C)/C)C(C)C
• InChI: InChI=1/C27H41NO2/c1-21(2)12-10-13-23(5)14-11-15-24(6)18-19-28-26(22(3)4)27(29)30-20-25-16-8-7-9-17-25/h7-9,12,14,16-18,22,26,28H,10-11,13,15,19-20H2,1-6H3/b23-14+,24-18+/t26-/m0/s1

Potential Energy
Epot(MMFF94)=102.524 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 411.63 g/mol
• logS: -7.12905
• SlogP: 7.0296
• Reactive groups: 0

Topological Properties

• Globularity: 0.0504836
• Sterimol/B1: 3.40206
• Sterimol/B2: 4.42642
• Sterimol/B3: 4.99794
• Sterimol/B4: 7.2023
• Sterimol/L: 25.3539

Surface and Volume Properties

• Accessible surface: 840.997
• Positive charged surface: 569.583
• Negative charged surface: 271.414
• Volume: 466.375
• Hydrophobic surface: 733.886
• Hydrophilic surface: 107.111

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0