NCID-ZINC01645237

MMsINC code: MMs02286170

• Type: Neutral
• Formula: C₁₄H₂₃N₃O₈
• SMILES: OC(=O)CN(CC(O)=O)C1CC(N)CCC1N(CC(O)=O)CC(O)=O
• InChI: InChI=1/C14H23N3O8/c15-8-1-2-9(16(4-11(18)19)5-12(20)21)10(3-8)17(6-13(22)23)7-14(24)25/h8-10H,1-7,15H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)/t8-,9+,10+/m1/s1

Potential Energy
Epot(MMFF94)=127.177 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 361.351 g/mol
• logS: 0.18481
• SlogP: -1.8228
• Reactive groups: 0

Topological Properties

• Globularity: 0.783066
• Sterimol/B1: 2.44109
• Sterimol/B2: 3.13637
• Sterimol/B3: 7.4502
• Sterimol/B4: 8.28138
• Sterimol/L: 9.73088

Surface and Volume Properties

• Accessible surface: 532.92
• Positive charged surface: 363.104
• Negative charged surface: 169.816
• Volume: 308
• Hydrophobic surface: 182.316
• Hydrophilic surface: 350.604

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 11
• 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: 1
• Oprea's lead like rule: 0