PUBCHEM-ZINC06360524

MMsINC code: MMs03686224

• Type: Neutral
• Formula: C₉H₁₅N₃O₇
• SMILES: OC(=O)C(NCC(NCC(=O)N)C(O)=O)CC(O)=O
• InChI: InChI=1/C9H15N3O7/c10-6(13)3-12-5(9(18)19)2-11-4(8(16)17)1-7(14)15/h4-5,11-12H,1-3H2,(H2,10,13)(H,14,15)(H,16,17)(H,18,19)/t4-,5+/m1/s1

Potential Energy
Epot(MMFF94)=56.7435 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 277.233 g/mol
• logS: 0.72758
• SlogP: -2.968
• Reactive groups: 0

Topological Properties

• Globularity: 0.116614
• Sterimol/B1: 3.31399
• Sterimol/B2: 3.52581
• Sterimol/B3: 4.05005
• Sterimol/B4: 7.00629
• Sterimol/L: 12.9096

Surface and Volume Properties

• Accessible surface: 485.675
• Positive charged surface: 316.8
• Negative charged surface: 168.874
• Volume: 230.875
• Hydrophobic surface: 111.18
• Hydrophilic surface: 374.495

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0