PUBCHEM-ZINC06032460

MMsINC code: MMs03505184

• Type: Neutral
• Formula: C₁₅H₂₈N₄O₅
• SMILES: OC(=O)C1N(CCC1)C(=O)C(NC(=O)C(O)C(N)CCCCN)C
• InChI: InChI=1/C15H28N4O5/c1-9(14(22)19-8-4-6-11(19)15(23)24)18-13(21)12(20)10(17)5-2-3-7-16/h9-12,20H,2-8,16-17H2,1H3,(H,18,21)(H,23,24)/t9-,10-,11-,12-/m1/s1

Potential Energy
Epot(MMFF94)=77.4686 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 344.412 g/mol
• logS: -0.49061
• SlogP: -1.6161
• Reactive groups: 0

Topological Properties

• Globularity: 0.0491872
• Sterimol/B1: 2.70318
• Sterimol/B2: 2.8319
• Sterimol/B3: 5.06031
• Sterimol/B4: 7.2478
• Sterimol/L: 18.651

Surface and Volume Properties

• Accessible surface: 615.127
• Positive charged surface: 455.598
• Negative charged surface: 159.528
• Volume: 325.25
• Hydrophobic surface: 326.594
• Hydrophilic surface: 288.533

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• 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