NCID-ZINC04552272

MMsINC code: MMs02391160

• Type: Neutral
• Formula: C₂₃H₂₄N₄O₆
• SMILES: Oc1ccc(cc1)CC(NC(=O)C(NC(OCc1ccccc1)=O)Cc1nc[nH]c1)C(O)=O
• InChI: InChI=1/C23H24N4O6/c28-18-8-6-15(7-9-18)10-20(22(30)31)26-21(29)19(11-17-12-24-14-25-17)27-23(32)33-13-16-4-2-1-3-5-16/h1-9,12,14,19-20,28H,10-11,13H2,(H,24,25)(H,26,29)(H,27,32)(H,30,31)/t19-,20-/m0/s1

Potential Energy
Epot(MMFF94)=83.9897 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 452.467 g/mol
• logS: -3.83017
• SlogP: 2.03124
• Reactive groups: 0

Topological Properties

• Globularity: 0.153677
• Sterimol/B1: 3.6817
• Sterimol/B2: 4.15673
• Sterimol/B3: 7.07655
• Sterimol/B4: 7.59008
• Sterimol/L: 17.6062

Surface and Volume Properties

• Accessible surface: 748.986
• Positive charged surface: 471.653
• Negative charged surface: 277.333
• Volume: 414.375
• Hydrophobic surface: 487.096
• Hydrophilic surface: 261.89

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• 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