AURORAFEINCHEMIE-ZINC04073860

MMsINC code: MMs00466652

• Type: Neutral
• Formula: C₂₆H₄₀O₄
• SMILES: O(C(=O)C)C1CC2=CCC3C4CCC(C(CCC(O)=O)C)C4(CCC3C2(CC1)C)C
• InChI: InChI=1/C26H40O4/c1-16(5-10-24(28)29)21-8-9-22-20-7-6-18-15-19(30-17(2)27)11-13-25(18,3)23(20)12-14-26(21,22)4/h6,16,19-23H,5,7-15H2,1-4H3,(H,28,29)/t16-,19-,20+,21-,22+,23-,25+,26-/m1/s1

Potential Energy
Epot(MMFF94)=149.163 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 416.602 g/mol
• logS: -7.81779
• SlogP: 5.998
• Reactive groups: 0

Topological Properties

• Globularity: 0.111718
• Sterimol/B1: 3.08798
• Sterimol/B2: 3.56376
• Sterimol/B3: 5.58156
• Sterimol/B4: 6.21269
• Sterimol/L: 20.0986

Surface and Volume Properties

• Accessible surface: 670.665
• Positive charged surface: 466.789
• Negative charged surface: 203.875
• Volume: 424.625
• Hydrophobic surface: 482.929
• Hydrophilic surface: 187.736

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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: 1
• Oprea's lead like rule: 1