BACHEM-ZINC04899756

MMsINC code: MMs00485290

• Type: Neutral
• Formula: C₁₂H₁₉N₃O₇
• SMILES: OC1CC(N(C1)C(=O)CN)C(=O)NC(CCC(O)=O)C(O)=O
• InChI: InChI=1/C12H19N3O7/c13-4-9(17)15-5-6(16)3-8(15)11(20)14-7(12(21)22)1-2-10(18)19/h6-8,16H,1-5,13H2,(H,14,20)(H,18,19)(H,21,22)/t6-,7+,8+/m1/s1

Potential Energy
Epot(MMFF94)=71.5904 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 317.298 g/mol
• logS: 0.25551
• SlogP: -2.6589
• Reactive groups: 0

Topological Properties

• Globularity: 0.130306
• Sterimol/B1: 2.54891
• Sterimol/B2: 2.9843
• Sterimol/B3: 5.52482
• Sterimol/B4: 7.35759
• Sterimol/L: 13.4659

Surface and Volume Properties

• Accessible surface: 543.666
• Positive charged surface: 376.911
• Negative charged surface: 166.755
• Volume: 275.375
• Hydrophobic surface: 194.932
• Hydrophilic surface: 348.734

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 8
• 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: 0
• Oprea's lead like rule: 1