PUBCHEM-ZINC06494170

MMsINC code: MMs03767056

• Type: Neutral
• Formula: C₁₂H₂₁N₃O₅
• SMILES: OC(=O)C1N(CCC1)C(=O)C(NC(=O)C(N)C)C(O)C
• InChI: InChI=1/C12H21N3O5/c1-6(13)10(17)14-9(7(2)16)11(18)15-5-3-4-8(15)12(19)20/h6-9,16H,3-5,13H2,1-2H3,(H,14,17)(H,19,20)/t6-,7+,8-,9-/m0/s1

Potential Energy
Epot(MMFF94)=82.0555 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 287.316 g/mol
• logS: -0.52115
• SlogP: -1.7252
• Reactive groups: 0

Topological Properties

• Globularity: 0.160763
• Sterimol/B1: 2.56045
• Sterimol/B2: 3.96714
• Sterimol/B3: 4.57277
• Sterimol/B4: 6.39565
• Sterimol/L: 13.8958

Surface and Volume Properties

• Accessible surface: 502.573
• Positive charged surface: 343.631
• Negative charged surface: 158.942
• Volume: 264.625
• Hydrophobic surface: 247.562
• Hydrophilic surface: 255.011

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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