BACHEM-ZINC04899464

MMsINC code: MMs00484912

• Type: Neutral
• Formula: C₁₃H₂₄N₄O₆
• SMILES: OC(=O)CCC(NC(=O)C(N)CCCCN)C(=O)NCC(O)=O
• InChI: InChI=1/C13H24N4O6/c14-6-2-1-3-8(15)12(22)17-9(4-5-10(18)19)13(23)16-7-11(20)21/h8-9H,1-7,14-15H2,(H,16,23)(H,17,22)(H,18,19)(H,20,21)/t8-,9-/m0/s1

Potential Energy
Epot(MMFF94)=45.1331 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 332.357 g/mol
• logS: 0.00092
• SlogP: -2.0069
• Reactive groups: 0

Topological Properties

• Globularity: 0.0349627
• Sterimol/B1: 2.72132
• Sterimol/B2: 3.38626
• Sterimol/B3: 5.99013
• Sterimol/B4: 6.85527
• Sterimol/L: 17.8241

Surface and Volume Properties

• Accessible surface: 621.09
• Positive charged surface: 446.448
• Negative charged surface: 174.642
• Volume: 305.25
• Hydrophobic surface: 232.202
• Hydrophilic surface: 388.888

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0