MAYBRIDGE-ZINC04343997

MMsINC code: MMs02169603

• Type: Neutral
• Formula: C₂₄H₂₉NO₅
• SMILES: O1C2(CCC1=O)CCC1C3C(C4(CCC(O)=C5C4(CC3C5=O)C#N)C)C(O)CC12C
• InChI: InChI=1/C24H29NO5/c1-21-6-4-14(26)19-20(29)12(9-23(19,21)11-25)17-13-3-7-24(8-5-16(28)30-24)22(13,2)10-15(27)18(17)21/h12-13,15,17-18,26-27H,3-10H2,1-2H3/t12-,13-,15-,17+,18+,21-,22-,23+,24-/m1/s1

Potential Energy
Epot(MMFF94)=222.206 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 411.498 g/mol
• logS: -3.04804
• SlogP: 3.20028
• Reactive groups: 1

Topological Properties

• Globularity: 0.240824
• Sterimol/B1: 2.30348
• Sterimol/B2: 3.70758
• Sterimol/B3: 5.76989
• Sterimol/B4: 7.19116
• Sterimol/L: 14.9802

Surface and Volume Properties

• Accessible surface: 557.468
• Positive charged surface: 349.933
• Negative charged surface: 207.535
• Volume: 376.125
• Hydrophobic surface: 324.759
• Hydrophilic surface: 232.709

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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