SIAL-ZINC05273941

MMsINC code: MMs03927382

• Type: Neutral
• Formula: C₉H₁₇N₃O₅
• SMILES: OC(C(N)C(=O)NC(CCC(=O)N)C(O)=O)C
• InChI: InChI=1/C9H17N3O5/c1-4(13)7(11)8(15)12-5(9(16)17)2-3-6(10)14/h4-5,7,13H,2-3,11H2,1H3,(H2,10,14)(H,12,15)(H,16,17)/t4-,5-,7+/m0/s1

Potential Energy
Epot(MMFF94)=46.0886 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 247.251 g/mol
• logS: 0.06277
• SlogP: -2.4706
• Reactive groups: 0

Topological Properties

• Globularity: 0.0878655
• Sterimol/B1: 2.56697
• Sterimol/B2: 3.25164
• Sterimol/B3: 3.81457
• Sterimol/B4: 7.3953
• Sterimol/L: 12.2781

Surface and Volume Properties

• Accessible surface: 467.282
• Positive charged surface: 311.238
• Negative charged surface: 156.044
• Volume: 221.5
• Hydrophobic surface: 135.54
• Hydrophilic surface: 331.742

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