NCID-ZINC05733369

MMsINC code: MMs02492078

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=79.5071 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: 0.0753938
• Sterimol/B1: 2.03998
• Sterimol/B2: 3.48548
• Sterimol/B3: 5.14996
• Sterimol/B4: 5.62543
• Sterimol/L: 16.4444

Surface and Volume Properties

• Accessible surface: 579.587
• Positive charged surface: 391.274
• Negative charged surface: 188.313
• Volume: 311.125
• Hydrophobic surface: 357.157
• Hydrophilic surface: 222.43

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