NCID-ZINC01642755

MMsINC code: MMs02284447

• 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)=73.1515 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: 0.113662
• Sterimol/B1: 2.7401
• Sterimol/B2: 2.91625
• Sterimol/B3: 6.04703
• Sterimol/B4: 6.77662
• Sterimol/L: 16.0895

Surface and Volume Properties

• Accessible surface: 577.42
• Positive charged surface: 381.955
• Negative charged surface: 195.464
• Volume: 309.875
• Hydrophobic surface: 352.04
• Hydrophilic surface: 225.38

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