NCID-ZINC04535624

MMsINC code: MMs02390249

• Type: Neutral
• Formula: C₂₃H₂₈N₂O₅
• SMILES: O(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(O)=O
• InChI: InChI=1/C23H28N2O5/c1-16(2)13-20(22(27)28)24-21(26)19(14-17-9-5-3-6-10-17)25-23(29)30-15-18-11-7-4-8-12-18/h3-12,16,19-20H,13-15H2,1-2H3,(H,24,26)(H,25,29)(H,27,28)/t19-,20+/m0/s1

Potential Energy
Epot(MMFF94)=79.5355 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 412.486 g/mol
• logS: -5.16503
• SlogP: 3.40597
• Reactive groups: 0

Topological Properties

• Globularity: 0.0813411
• Sterimol/B1: 2.38464
• Sterimol/B2: 4.51599
• Sterimol/B3: 6.4413
• Sterimol/B4: 7.2764
• Sterimol/L: 18.8843

Surface and Volume Properties

• Accessible surface: 711.246
• Positive charged surface: 430.241
• Negative charged surface: 281.005
• Volume: 401.875
• Hydrophobic surface: 510.01
• Hydrophilic surface: 201.236

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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