NCID-ZINC06006421

MMsINC code: MMs02516116

• 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)=130.151 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: 0.67516
• Sterimol/B1: 2.44861
• Sterimol/B2: 5.03539
• Sterimol/B3: 5.56017
• Sterimol/B4: 8.28176
• Sterimol/L: 11.2941

Surface and Volume Properties

• Accessible surface: 539.699
• Positive charged surface: 365.488
• Negative charged surface: 174.21
• Volume: 307.875
• Hydrophobic surface: 166.461
• Hydrophilic surface: 373.238

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