IBS-ZINC02110038

MMsINC code: MMs01787306

• Type: Neutral
• Formula: C₂₄H₃₄O₆
• SMILES: o1ccc(CCC2C3(C(CCC2COC(=O)C)C(CCC3)(C(OC)=O)C)C)c1C=O
• InChI: InChI=1/C24H34O6/c1-16(26)30-15-18-7-9-21-23(2,11-5-12-24(21,3)22(27)28-4)19(18)8-6-17-10-13-29-20(17)14-25/h10,13-14,18-19,21H,5-9,11-12,15H2,1-4H3/t18-,19-,21+,23-,24-/m1/s1

Potential Energy
Epot(MMFF94)=139.771 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 418.53 g/mol
• logS: -5.85563
• SlogP: 4.59967
• Reactive groups: 1

Topological Properties

• Globularity: 0.139027
• Sterimol/B1: 2.05366
• Sterimol/B2: 3.91751
• Sterimol/B3: 4.7958
• Sterimol/B4: 12.6326
• Sterimol/L: 16.7952

Surface and Volume Properties

• Accessible surface: 671.561
• Positive charged surface: 441.912
• Negative charged surface: 229.649
• Volume: 408
• Hydrophobic surface: 509.575
• Hydrophilic surface: 161.986

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1