NCID-ZINC05733065

MMsINC code: MMs02491923

• Type: Neutral
• Formula: C₁₅H₂₅N₃O₅
• SMILES: OC(=O)C1N(CCC1)C(=O)C(NC(=O)C(NC(=O)C)C(C)C)C
• InChI: InChI=1/C15H25N3O5/c1-8(2)12(17-10(4)19)13(20)16-9(3)14(21)18-7-5-6-11(18)15(22)23/h8-9,11-12H,5-7H2,1-4H3,(H,16,20)(H,17,19)(H,22,23)/t9-,11+,12-/m0/s1

Potential Energy
Epot(MMFF94)=73.3444 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 327.381 g/mol
• logS: -1.6158
• SlogP: -0.2726
• Reactive groups: 0

Topological Properties

• Globularity: 0.071169
• Sterimol/B1: 3.02902
• Sterimol/B2: 3.23497
• Sterimol/B3: 3.98805
• Sterimol/B4: 6.74106
• Sterimol/L: 16.6467

Surface and Volume Properties

• Accessible surface: 579.877
• Positive charged surface: 389.157
• Negative charged surface: 190.72
• Volume: 313.125
• Hydrophobic surface: 359.812
• Hydrophilic surface: 220.065

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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