NCID-ZINC04761982

MMsINC code: MMs02401519

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=83.066 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: 0.0618748
• Sterimol/B1: 2.48531
• Sterimol/B2: 2.56944
• Sterimol/B3: 4.3354
• Sterimol/B4: 11.4223
• Sterimol/L: 18.2527

Surface and Volume Properties

• Accessible surface: 709.427
• Positive charged surface: 427.734
• Negative charged surface: 281.693
• Volume: 381.625
• Hydrophobic surface: 455.138
• Hydrophilic surface: 254.289

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