NCID-ZINC04544775

MMsINC code: MMs02391080

• Type: Neutral
• Formula: C₁₄H₂₂N₄O₉
• SMILES: OC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(NC=O)C)CO)CCC(O)=O
• InChI: InChI=1/C14H22N4O9/c1-7(16-6-20)12(24)15-4-10(21)17-9(5-19)13(25)18-8(14(26)27)2-3-11(22)23/h6-9,19H,2-5H2,1H3,(H,15,24)(H,16,20)(H,17,21)(H,18,25)(H,22,23)(H,26,27)/t7-,8-,9-/m0/s1

Potential Energy
Epot(MMFF94)=64.9009 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 390.349 g/mol
• logS: -0.37714
• SlogP: -3.8516
• Reactive groups: 0

Topological Properties

• Globularity: 0.0486406
• Sterimol/B1: 2.46521
• Sterimol/B2: 4.75974
• Sterimol/B3: 4.90742
• Sterimol/B4: 5.6363
• Sterimol/L: 20.0337

Surface and Volume Properties

• Accessible surface: 663.6
• Positive charged surface: 449.638
• Negative charged surface: 213.962
• Volume: 334.75
• Hydrophobic surface: 229.897
• Hydrophilic surface: 433.703

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