PUBCHEM-ZINC05138497

MMsINC code: MMs03210500

• Type: Neutral
• Formula: C₁₃H₂₃ClN₄O₅
• SMILES: ClCC(=O)N(O)C(C(CC)C)C(=O)NC(C(=O)NCC(=O)N)C
• InChI: InChI=1/C13H23ClN4O5/c1-4-7(2)11(18(23)10(20)5-14)13(22)17-8(3)12(21)16-6-9(15)19/h7-8,11,23H,4-6H2,1-3H3,(H2,15,19)(H,16,21)(H,17,22)/t7-,8+,11-/m0/s1

Potential Energy
Epot(MMFF94)=98.789 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 350.803 g/mol
• logS: -2.52866
• SlogP: -1.0361
• Reactive groups: 1

Topological Properties

• Globularity: 0.0881191
• Sterimol/B1: 2.00531
• Sterimol/B2: 3.43667
• Sterimol/B3: 4.33173
• Sterimol/B4: 9.18727
• Sterimol/L: 17.6817

Surface and Volume Properties

• Accessible surface: 594.058
• Positive charged surface: 356.064
• Negative charged surface: 237.994
• Volume: 313.25
• Hydrophobic surface: 233.945
• Hydrophilic surface: 360.113

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