SIAL-ZINC04544668

MMsINC code: MMs03921872

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=34.5866 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: 0.0530493
• Sterimol/B1: 2.17347
• Sterimol/B2: 4.54586
• Sterimol/B3: 5.95096
• Sterimol/B4: 7.06451
• Sterimol/L: 19.7752

Surface and Volume Properties

• Accessible surface: 643.871
• Positive charged surface: 410.691
• Negative charged surface: 233.18
• Volume: 325.5
• Hydrophobic surface: 394.557
• Hydrophilic surface: 249.314

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