NCID-ZINC04762687

MMsINC code: MMs02401547

• Type: Neutral
• Formula: C₂₁H₂₄N₂O₆
• SMILES: O(Cc1ccccc1)C(=O)NC(C(O)C)C(=O)NC(Cc1ccccc1)C(O)=O
• InChI: InChI=1/C21H24N2O6/c1-14(24)18(23-21(28)29-13-16-10-6-3-7-11-16)19(25)22-17(20(26)27)12-15-8-4-2-5-9-15/h2-11,14,17-18,24H,12-13H2,1H3,(H,22,25)(H,23,28)(H,26,27)/t14-,17+,18-/m1/s1

Potential Energy
Epot(MMFF94)=80.2895 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 400.431 g/mol
• logS: -3.73028
• SlogP: 1.74067
• Reactive groups: 0

Topological Properties

• Globularity: 0.0500608
• Sterimol/B1: 2.52133
• Sterimol/B2: 2.75335
• Sterimol/B3: 4.80157
• Sterimol/B4: 9.21906
• Sterimol/L: 18.9927

Surface and Volume Properties

• Accessible surface: 679.724
• Positive charged surface: 399.439
• Negative charged surface: 280.286
• Volume: 375.75
• Hydrophobic surface: 482.623
• Hydrophilic surface: 197.101

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• 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