NCID-ZINC05217676

MMsINC code: MMs02449984

• Type: Neutral
• Formula: C₂₃H₃₄O₄
• SMILES: O(C(=O)C)C1C2=CC(O)CCC2(C2C(C3CCC(C(=O)C)C3(CC2)C)C1)C
• InChI: InChI=1/C23H34O4/c1-13(24)17-5-6-18-16-12-21(27-14(2)25)20-11-15(26)7-9-23(20,4)19(16)8-10-22(17,18)3/h11,15-19,21,26H,5-10,12H2,1-4H3/t15-,16-,17+,18-,19-,21+,22-,23+/m1/s1

Potential Energy
Epot(MMFF94)=171.149 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 374.521 g/mol
• logS: -5.08137
• SlogP: 4.0569
• Reactive groups: 0

Topological Properties

• Globularity: 0.284019
• Sterimol/B1: 2.24919
• Sterimol/B2: 3.17326
• Sterimol/B3: 6.50229
• Sterimol/B4: 8.04157
• Sterimol/L: 13.6649

Surface and Volume Properties

• Accessible surface: 569.811
• Positive charged surface: 397.26
• Negative charged surface: 172.552
• Volume: 370
• Hydrophobic surface: 440.15
• Hydrophilic surface: 129.661

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