SIAL-ZINC04544666

MMsINC code: MMs03921871

• Type: Neutral
• Formula: C₁₆H₂₃N₃O₅
• SMILES: o1cccc1\C=C\C(=O)NC(C(=O)NC(CCCCN)C(O)=O)C
• InChI: InChI=1/C16H23N3O5/c1-11(18-14(20)8-7-12-5-4-10-24-12)15(21)19-13(16(22)23)6-2-3-9-17/h4-5,7-8,10-11,13H,2-3,6,9,17H2,1H3,(H,18,20)(H,19,21)(H,22,23)/b8-7+/t11-,13+/m0/s1

Potential Energy
Epot(MMFF94)=34.6266 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 337.376 g/mol
• logS: -2.58069
• SlogP: 0.4959
• Reactive groups: 0

Topological Properties

• Globularity: 0.0404463
• Sterimol/B1: 2.75773
• Sterimol/B2: 3.3605
• Sterimol/B3: 5.03784
• Sterimol/B4: 7.78868
• Sterimol/L: 20.5881

Surface and Volume Properties

• Accessible surface: 646.717
• Positive charged surface: 406.131
• Negative charged surface: 240.585
• Volume: 321.625
• Hydrophobic surface: 392.26
• Hydrophilic surface: 254.457

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• 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: 0
• Oprea's lead like rule: 1