SIAL-ZINC05274030

MMsINC code: MMs03927447

• Type: Neutral
• Formula: C₁₃H₂₆N₄O₆
• SMILES: OC(C(N)C(=O)NC(C(=O)NC(CCCCN)C(O)=O)CO)C
• InChI: InChI=1/C13H26N4O6/c1-7(19)10(15)12(21)17-9(6-18)11(20)16-8(13(22)23)4-2-3-5-14/h7-10,18-19H,2-6,14-15H2,1H3,(H,16,20)(H,17,21)(H,22,23)/t7-,8-,9-,10+/m0/s1

Potential Energy
Epot(MMFF94)=70.76 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 334.373 g/mol
• logS: 0.15832
• SlogP: -3.13
• Reactive groups: 0

Topological Properties

• Globularity: 0.0626381
• Sterimol/B1: 2.54013
• Sterimol/B2: 4.817
• Sterimol/B3: 4.8878
• Sterimol/B4: 6.27046
• Sterimol/L: 17.7214

Surface and Volume Properties

• Accessible surface: 613.593
• Positive charged surface: 458.836
• Negative charged surface: 154.757
• Volume: 310.625
• Hydrophobic surface: 261.255
• Hydrophilic surface: 352.338

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• 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: 1
• Oprea's lead like rule: 0