PUBCHEM-ZINC04635590

MMsINC code: MMs03143927

• Type: Neutral
• Formula: C₂₃H₃₆O₄
• SMILES: O(C(=O)C)C1CC2CCC3C4CCC(CC(O)=O)C4(CCC3C2(CC1)C)C
• InChI: InChI=1/C23H36O4/c1-14(24)27-17-8-10-22(2)15(12-17)4-6-18-19-7-5-16(13-21(25)26)23(19,3)11-9-20(18)22/h15-20H,4-13H2,1-3H3,(H,25,26)/t15-,16-,17+,18-,19-,20-,22-,23+/m0/s1

Potential Energy
Epot(MMFF94)=116.848 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 376.537 g/mol
• logS: -7.30782
• SlogP: 5.0517
• Reactive groups: 0

Topological Properties

• Globularity: 0.142521
• Sterimol/B1: 2.18812
• Sterimol/B2: 2.75106
• Sterimol/B3: 5.15345
• Sterimol/B4: 7.07642
• Sterimol/L: 16.85

Surface and Volume Properties

• Accessible surface: 602.204
• Positive charged surface: 428.686
• Negative charged surface: 173.519
• Volume: 380.5
• Hydrophobic surface: 450.403
• Hydrophilic surface: 151.801

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