PUBCHEM-ZINC03936844

MMsINC code: MMs03084855

• Type: Neutral
• Formula: C₂₃H₂₈N₂O₄
• SMILES: O(Cc1ccccc1)C(=O)NC(C(CC)C)C(=O)NC(Cc1ccccc1)C=O
• InChI: InChI=1/C23H28N2O4/c1-3-17(2)21(25-23(28)29-16-19-12-8-5-9-13-19)22(27)24-20(15-26)14-18-10-6-4-7-11-18/h4-13,15,17,20-21H,3,14,16H2,1-2H3,(H,24,27)(H,25,28)/t17-,20-,21-/m0/s1

Potential Energy
Epot(MMFF94)=81.7761 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 396.487 g/mol
• logS: -4.88829
• SlogP: 3.52027
• Reactive groups: 1

Topological Properties

• Globularity: 0.117514
• Sterimol/B1: 2.09859
• Sterimol/B2: 3.75946
• Sterimol/B3: 7.21892
• Sterimol/B4: 8.3332
• Sterimol/L: 17.5735

Surface and Volume Properties

• Accessible surface: 694.433
• Positive charged surface: 423.032
• Negative charged surface: 271.4
• Volume: 399
• Hydrophobic surface: 544.086
• Hydrophilic surface: 150.347

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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