PUBCHEM-ZINC05712834

MMsINC code: MMs03355773

• Type: Neutral
• Formula: C₂₃H₃₄O₄
• SMILES: O(C(=O)C)C1C2C(C3CCC(C(=O)C)C3(C1)C)CC=C1CC(O)CCC12C
• InChI: InChI=1/C23H34O4/c1-13(24)18-7-8-19-17-6-5-15-11-16(26)9-10-22(15,3)21(17)20(27-14(2)25)12-23(18,19)4/h5,16-21,26H,6-12H2,1-4H3/t16-,17-,18+,19-,20-,21-,22-,23+/m0/s1

Potential Energy
Epot(MMFF94)=146.866 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 374.521 g/mol
• logS: -3.81477
• SlogP: 4.0569
• Reactive groups: 0

Topological Properties

• Globularity: 0.139687
• Sterimol/B1: 3.34694
• Sterimol/B2: 4.4824
• Sterimol/B3: 4.86157
• Sterimol/B4: 6.85664
• Sterimol/L: 15.222

Surface and Volume Properties

• Accessible surface: 595.519
• Positive charged surface: 402.662
• Negative charged surface: 192.857
• Volume: 372.75
• Hydrophobic surface: 447.127
• Hydrophilic surface: 148.392

Pharmacophoric Properties

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