NCID-ZINC05495963

MMsINC code: MMs02467422

• Type: Neutral
• Formula: C₁₃H₂₂N₄O₈
• SMILES: OC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(N)C)CO)CCC(O)=O
• InChI: InChI=1/C13H22N4O8/c1-6(14)11(22)15-4-9(19)16-8(5-18)12(23)17-7(13(24)25)2-3-10(20)21/h6-8,18H,2-5,14H2,1H3,(H,15,22)(H,16,19)(H,17,23)(H,20,21)(H,24,25)/t6-,7+,8+/m1/s1

Potential Energy
Epot(MMFF94)=69.8525 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 362.339 g/mol
• logS: 0.00035
• SlogP: -3.6389
• Reactive groups: 0

Topological Properties

• Globularity: 0.045823
• Sterimol/B1: 3.25058
• Sterimol/B2: 3.85754
• Sterimol/B3: 3.90618
• Sterimol/B4: 6.71948
• Sterimol/L: 18.7304

Surface and Volume Properties

• Accessible surface: 633.681
• Positive charged surface: 431.34
• Negative charged surface: 202.342
• Volume: 312.875
• Hydrophobic surface: 216.631
• Hydrophilic surface: 417.05

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0