NCID-ZINC04761978

MMsINC code: MMs02401517

• Type: Neutral
• Formula: C₂₁H₂₄N₂O₇
• SMILES: Oc1ccc(cc1)CC(NC(OCc1ccccc1)=O)C(=O)NC(C(O)C)C(O)=O
• InChI: InChI=1/C21H24N2O7/c1-13(24)18(20(27)28)23-19(26)17(11-14-7-9-16(25)10-8-14)22-21(29)30-12-15-5-3-2-4-6-15/h2-10,13,17-18,24-25H,11-12H2,1H3,(H,22,29)(H,23,26)(H,27,28)/t13-,17+,18+/m0/s1

Potential Energy
Epot(MMFF94)=85.4178 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 416.43 g/mol
• logS: -3.36833
• SlogP: 1.44627
• Reactive groups: 0

Topological Properties

• Globularity: 0.0573142
• Sterimol/B1: 2.65602
• Sterimol/B2: 2.9769
• Sterimol/B3: 3.87259
• Sterimol/B4: 11.6056
• Sterimol/L: 18.1549

Surface and Volume Properties

• Accessible surface: 709.625
• Positive charged surface: 423.522
• Negative charged surface: 286.102
• Volume: 381.625
• Hydrophobic surface: 460.623
• Hydrophilic surface: 249.002

Pharmacophoric Properties

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