PUBCHEM-ZINC04831323

MMsINC code: MMs03177106

• Type: Neutral
• Formula: C₂₃H₃₆O₄
• SMILES: O(C(=O)C)C1CC2C(C3CCC(C(=O)C)C13C)CCC1CC(O)CCC12C
• InChI: InChI=1/C23H36O4/c1-13(24)18-7-8-19-17-6-5-15-11-16(26)9-10-22(15,3)20(17)12-21(23(18,19)4)27-14(2)25/h15-21,26H,5-12H2,1-4H3/t15-,16-,17+,18+,19-,20+,21+,22-,23+/m0/s1

Potential Energy
Epot(MMFF94)=155.07 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 376.537 g/mol
• logS: -4.85046
• SlogP: 4.1368
• Reactive groups: 0

Topological Properties

• Globularity: 0.116685
• Sterimol/B1: 3.14883
• Sterimol/B2: 4.16286
• Sterimol/B3: 5.6778
• Sterimol/B4: 5.82879
• Sterimol/L: 15.463

Surface and Volume Properties

• Accessible surface: 586.794
• Positive charged surface: 410.868
• Negative charged surface: 175.926
• Volume: 376
• Hydrophobic surface: 456.117
• Hydrophilic surface: 130.677

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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: 0
• Oprea's lead like rule: 1