ENAMINE-ZINC05861369

MMsINC code: MMs01643109

• Type: Neutral
• Formula: C₂₄H₃₃NO₄
• SMILES: O(C(=O)COC(=O)CCCc1c2c([nH]c1)cccc2)C1CC(CCC1C(C)C)C
• InChI: InChI=1/C24H33NO4/c1-16(2)19-12-11-17(3)13-22(19)29-24(27)15-28-23(26)10-6-7-18-14-25-21-9-5-4-8-20(18)21/h4-5,8-9,14,16-17,19,22,25H,6-7,10-13,15H2,1-3H3/t17-,19-,22+/m0/s1

Potential Energy
Epot(MMFF94)=74.7218 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 399.531 g/mol
• logS: -5.82841
• SlogP: 5.03777
• Reactive groups: 1

Topological Properties

• Globularity: 0.0312199
• Sterimol/B1: 1.969
• Sterimol/B2: 2.5034
• Sterimol/B3: 4.8723
• Sterimol/B4: 7.61733
• Sterimol/L: 21.5192

Surface and Volume Properties

• Accessible surface: 730.79
• Positive charged surface: 497.243
• Negative charged surface: 229.532
• Volume: 411.625
• Hydrophobic surface: 564.897
• Hydrophilic surface: 165.893

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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