NCID-ZINC04684270

MMsINC code: MMs02393389

• Type: Neutral
• Formula: C₂₂H₂₄N₂O₇
• SMILES: O(Cc1ccccc1)C(=O)NC(CCC(O)=O)C(=O)NC(Cc1ccccc1)C(O)=O
• InChI: InChI=1/C22H24N2O7/c25-19(26)12-11-17(24-22(30)31-14-16-9-5-2-6-10-16)20(27)23-18(21(28)29)13-15-7-3-1-4-8-15/h1-10,17-18H,11-14H2,(H,23,27)(H,24,30)(H,25,26)(H,28,29)/t17-,18-/m1/s1

Potential Energy
Epot(MMFF94)=63.1915 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 428.441 g/mol
• logS: -3.68514
• SlogP: 2.22467
• Reactive groups: 0

Topological Properties

• Globularity: 0.126556
• Sterimol/B1: 2.78515
• Sterimol/B2: 2.81549
• Sterimol/B3: 7.74312
• Sterimol/B4: 10.1422
• Sterimol/L: 17.6091

Surface and Volume Properties

• Accessible surface: 735.79
• Positive charged surface: 427.933
• Negative charged surface: 307.857
• Volume: 392.125
• Hydrophobic surface: 473.711
• Hydrophilic surface: 262.079

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• 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: 0