PUBCHEM-ZINC06929552

MMsINC code: MMs03905028

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

Potential Energy
Epot(MMFF94)=65.3622 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: 0.0754198
• Sterimol/B1: 2.00188
• Sterimol/B2: 6.36037
• Sterimol/B3: 6.63193
• Sterimol/B4: 7.56128
• Sterimol/L: 22.3115

Surface and Volume Properties

• Accessible surface: 818.692
• Positive charged surface: 557.085
• Negative charged surface: 261.607
• Volume: 440.875
• Hydrophobic surface: 578.038
• Hydrophilic surface: 240.654

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