PUBCHEM-ZINC05881942

MMsINC code: MMs03426833

• Type: Neutral
• Formula: C₁₉H₂₃N₃O₆
• SMILES: O(Cc1ccccc1)C(=O)NC(Cc1ncn(c1)C(OC(C)(C)C)=O)C(O)=O
• InChI: InChI=1/C19H23N3O6/c1-19(2,3)28-18(26)22-10-14(20-12-22)9-15(16(23)24)21-17(25)27-11-13-7-5-4-6-8-13/h4-8,10,12,15H,9,11H2,1-3H3,(H,21,25)(H,23,24)/t15-/m0/s1

Potential Energy
Epot(MMFF94)=63.8662 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 389.408 g/mol
• logS: -3.52995
• SlogP: 2.85477
• Reactive groups: 0

Topological Properties

• Globularity: 0.0656147
• Sterimol/B1: 2.57419
• Sterimol/B2: 4.48118
• Sterimol/B3: 6.07734
• Sterimol/B4: 8.32654
• Sterimol/L: 16.652

Surface and Volume Properties

• Accessible surface: 697.966
• Positive charged surface: 443.212
• Negative charged surface: 254.753
• Volume: 361.625
• Hydrophobic surface: 459.682
• Hydrophilic surface: 238.284

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1