PUBCHEM-ZINC03581303

MMsINC code: MMs03017023

• Type: Neutral
• Formula: C₁₂H₂₁N₃O₅
• SMILES: OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C)CC)C)C
• InChI: InChI=1/C12H21N3O5/c1-5-9(15-8(4)16)11(18)13-6(2)10(17)14-7(3)12(19)20/h6-7,9H,5H2,1-4H3,(H,13,18)(H,14,17)(H,15,16)(H,19,20)/t6-,7-,9+/m1/s1

Potential Energy
Epot(MMFF94)=52.8864 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 287.316 g/mol
• logS: -1.29485
• SlogP: -1.0049
• Reactive groups: 0

Topological Properties

• Globularity: 0.0838691
• Sterimol/B1: 2.55839
• Sterimol/B2: 2.62501
• Sterimol/B3: 5.15149
• Sterimol/B4: 5.78576
• Sterimol/L: 17.3023

Surface and Volume Properties

• Accessible surface: 540.381
• Positive charged surface: 351.978
• Negative charged surface: 188.403
• Volume: 270.375
• Hydrophobic surface: 287.612
• Hydrophilic surface: 252.769

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• 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