AURORAFEINCHEMIE-ZINC04081609

MMsINC code: MMs00466993

• Type: Neutral
• Formula: C₂₆H₃₇NO₄
• SMILES: O1C2C(CC3C(C2)(CCCC23OC2)C)C(CN(CC(C(O)c2ccccc2)C)C)C1=O
• InChI: InChI=1/C26H37NO4/c1-17(23(28)18-8-5-4-6-9-18)14-27(3)15-20-19-12-22-25(2,13-21(19)31-24(20)29)10-7-11-26(22)16-30-26/h4-6,8-9,17,19-23,28H,7,10-16H2,1-3H3/t17-,19-,20-,21-,22-,23-,25-,26+/m1/s1

Potential Energy
Epot(MMFF94)=117.857 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 427.585 g/mol
• logS: -4.42649
• SlogP: 3.9104
• Reactive groups: 1

Topological Properties

• Globularity: 0.0982411
• Sterimol/B1: 3.65102
• Sterimol/B2: 4.20134
• Sterimol/B3: 5.04481
• Sterimol/B4: 6.89797
• Sterimol/L: 17.6619

Surface and Volume Properties

• Accessible surface: 685.481
• Positive charged surface: 452.904
• Negative charged surface: 232.577
• Volume: 431.75
• Hydrophobic surface: 546.908
• Hydrophilic surface: 138.573

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• 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