PUBCHEM-ZINC06467935

MMsINC code: MMs03749615

• Type: Neutral
• Formula: C₂₄H₃₄N₂O₅
• SMILES: O(C(CNC(=O)C(CC=C)CC(=O)NC(CO)C)c1ccccc1)C(=O)CCCC=C
• InChI: InChI=1/C24H34N2O5/c1-4-6-8-14-23(29)31-21(19-12-9-7-10-13-19)16-25-24(30)20(11-5-2)15-22(28)26-18(3)17-27/h4-5,7,9-10,12-13,18,20-21,27H,1-2,6,8,11,14-17H2,3H3,(H,25,30)(H,26,28)/t18-,20+,21-/m0/s1

Potential Energy
Epot(MMFF94)=67.136 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 430.545 g/mol
• logS: -4.28206
• SlogP: 2.9183
• Reactive groups: 1

Topological Properties

• Globularity: 0.0679972
• Sterimol/B1: 3.09493
• Sterimol/B2: 4.68476
• Sterimol/B3: 6.32773
• Sterimol/B4: 9.28368
• Sterimol/L: 20.4931

Surface and Volume Properties

• Accessible surface: 813.489
• Positive charged surface: 537.116
• Negative charged surface: 276.374
• Volume: 441.5
• Hydrophobic surface: 572.799
• Hydrophilic surface: 240.69

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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: 0
• Oprea's lead like rule: 1