NCID-ZINC00537835

MMsINC code: MMs02217333

• Type: Neutral
• Formula: C₂₃H₃₁ClO₄
• SMILES: ClC1C2=CC(=O)CCC2(C2C(C3CCC(OC(=O)C)(C(=O)C)C3(CC2)C)C1)C
• InChI: InChI=1/C23H31ClO4/c1-13(25)23(28-14(2)26)10-7-18-16-12-20(24)19-11-15(27)5-8-21(19,3)17(16)6-9-22(18,23)4/h11,16-18,20H,5-10,12H2,1-4H3/t16-,17+,18+,20-,21-,22+,23-/m1/s1

Potential Energy
Epot(MMFF94)=160.387 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 406.95 g/mol
• logS: -5.05041
• SlogP: 5.0464
• Reactive groups: 1

Topological Properties

• Globularity: 0.145029
• Sterimol/B1: 2.07735
• Sterimol/B2: 3.1197
• Sterimol/B3: 5.33025
• Sterimol/B4: 7.07743
• Sterimol/L: 16.9915

Surface and Volume Properties

• Accessible surface: 585.55
• Positive charged surface: 342.187
• Negative charged surface: 243.363
• Volume: 381
• Hydrophobic surface: 424.553
• Hydrophilic surface: 160.997

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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