SPECS-ZINC04350056

MMsINC code: MMs03938295

• Type: Neutral
• Formula: C₂₆H₄₂O₄
• SMILES: O(C(=O)C)C1CC2CCC3C4CCC(C(CCC(O)=O)C)C4(CCC3C2(CC1)C)C
• InChI: InChI=1/C26H42O4/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/h16,18-23H,5-15H2,1-4H3,(H,28,29)/t16-,18-,19-,20-,21-,22+,23+,25+,26-/m1/s1

Potential Energy
Epot(MMFF94)=147.76 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 418.618 g/mol
• logS: -8.85348
• SlogP: 6.0779
• Reactive groups: 0

Topological Properties

• Globularity: 0.0665545
• Sterimol/B1: 3.19572
• Sterimol/B2: 3.48696
• Sterimol/B3: 4.15946
• Sterimol/B4: 6.69209
• Sterimol/L: 20.3477

Surface and Volume Properties

• Accessible surface: 673.202
• Positive charged surface: 479.733
• Negative charged surface: 193.468
• Volume: 426.5
• Hydrophobic surface: 494.593
• Hydrophilic surface: 178.609

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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