NCID-ZINC04900065

MMsINC code: MMs02414702

• Type: Neutral
• Formula: C₁₄H₂₅N₃O₅
• SMILES: OC(=O)C1N(CCC1)C(=O)C(NC(=O)C(N)C(O)C)C(C)C
• InChI: InChI=1/C14H25N3O5/c1-7(2)11(16-12(19)10(15)8(3)18)13(20)17-6-4-5-9(17)14(21)22/h7-11,18H,4-6,15H2,1-3H3,(H,16,19)(H,21,22)/t8-,9+,10-,11+/m1/s1

Potential Energy
Epot(MMFF94)=94.1465 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 315.37 g/mol
• logS: -0.92469
• SlogP: -1.0891
• Reactive groups: 0

Topological Properties

• Globularity: 0.127094
• Sterimol/B1: 2.4382
• Sterimol/B2: 2.85357
• Sterimol/B3: 5.57481
• Sterimol/B4: 6.76309
• Sterimol/L: 14.9178

Surface and Volume Properties

• Accessible surface: 537.821
• Positive charged surface: 382.94
• Negative charged surface: 154.881
• Volume: 298.75
• Hydrophobic surface: 273.504
• Hydrophilic surface: 264.317

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