NCID-ZINC05437334

MMsINC code: MMs02461929

• Type: Neutral
• Formula: C₁₃H₁₉N₃O₇
• SMILES: O1C(CO)C(C(NC(=O)C)CO)C(O)C1N1C=CC(=O)NC1=O
• InChI: InChI=1/C13H19N3O7/c1-6(19)14-7(4-17)10-8(5-18)23-12(11(10)21)16-3-2-9(20)15-13(16)22/h2-3,7-8,10-12,17-18,21H,4-5H2,1H3,(H,14,19)(H,15,20,22)/t7-,8+,10+,11-,12+/m1/s1

Potential Energy
Epot(MMFF94)=41.0522 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 329.309 g/mol
• logS: -0.12791
• SlogP: -2.7568
• Reactive groups: 0

Topological Properties

• Globularity: 0.0770077
• Sterimol/B1: 2.10019
• Sterimol/B2: 2.71259
• Sterimol/B3: 3.71931
• Sterimol/B4: 9.5744
• Sterimol/L: 14.059

Surface and Volume Properties

• Accessible surface: 528.195
• Positive charged surface: 336.46
• Negative charged surface: 191.735
• Volume: 280.5
• Hydrophobic surface: 250.591
• Hydrophilic surface: 277.604

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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