PUBCHEM-ZINC04535735

MMsINC code: MMs03131081

• Type: Neutral
• Formula: C₂₃H₂₈N₂O₅
• SMILES: O(Cc1ccccc1)C(=O)NC(C(CC)C)C(=O)NC(Cc1ccccc1)C(O)=O
• InChI: InChI=1/C23H28N2O5/c1-3-16(2)20(25-23(29)30-15-18-12-8-5-9-13-18)21(26)24-19(22(27)28)14-17-10-6-4-7-11-17/h4-13,16,19-20H,3,14-15H2,1-2H3,(H,24,26)(H,25,29)(H,27,28)/t16-,19+,20+/m1/s1

Potential Energy
Epot(MMFF94)=81.329 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 412.486 g/mol
• logS: -4.85158
• SlogP: 3.40597
• Reactive groups: 0

Topological Properties

• Globularity: 0.142092
• Sterimol/B1: 2.24835
• Sterimol/B2: 3.60821
• Sterimol/B3: 7.77664
• Sterimol/B4: 8.63301
• Sterimol/L: 17.2969

Surface and Volume Properties

• Accessible surface: 725.046
• Positive charged surface: 434.998
• Negative charged surface: 290.048
• Volume: 404.375
• Hydrophobic surface: 542.281
• Hydrophilic surface: 182.765

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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