CHEMBRIDGE-ZINC04670900

MMsINC code: MMs00775660

• Type: Neutral
• Formula: C₂₃H₂₈N₂O₄
• SMILES: O(CC(=O)Nc1ccc(cc1)C(OCC)=O)c1ccccc1CNC1CCCC1
• InChI: InChI=1/C23H28N2O4/c1-2-28-23(27)17-11-13-20(14-12-17)25-22(26)16-29-21-10-6-3-7-18(21)15-24-19-8-4-5-9-19/h3,6-7,10-14,19,24H,2,4-5,8-9,15-16H2,1H3,(H,25,26)

Potential Energy
Epot(MMFF94)=95.6849 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 396.487 g/mol
• logS: -4.83705
• SlogP: 4.1794
• Reactive groups: 0

Topological Properties

• Globularity: 0.036023
• Sterimol/B1: 2.69738
• Sterimol/B2: 4.40193
• Sterimol/B3: 6.38778
• Sterimol/B4: 6.96984
• Sterimol/L: 20.4678

Surface and Volume Properties

• Accessible surface: 729.758
• Positive charged surface: 508.25
• Negative charged surface: 221.508
• Volume: 396.125
• Hydrophobic surface: 617.508
• Hydrophilic surface: 112.25

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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