BACHEM-ZINC04899563

MMsINC code: MMs00485037

• Type: Neutral
• Formula: C₁₈H₂₈N₄O₆
• SMILES: Oc1ccc(cc1)CC(NC(=O)C(N)CCCCN)C(=O)NC(C(O)=O)CO
• InChI: InChI=1/C18H28N4O6/c19-8-2-1-3-13(20)16(25)21-14(9-11-4-6-12(24)7-5-11)17(26)22-15(10-23)18(27)28/h4-7,13-15,23-24H,1-3,8-10,19-20H2,(H,21,25)(H,22,26)(H,27,28)/t13-,14-,15-/m0/s1

Potential Energy
Epot(MMFF94)=83.0334 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 396.444 g/mol
• logS: -1.18443
• SlogP: -1.56253
• Reactive groups: 0

Topological Properties

• Globularity: 0.10497
• Sterimol/B1: 2.30224
• Sterimol/B2: 5.12741
• Sterimol/B3: 5.63698
• Sterimol/B4: 9.81532
• Sterimol/L: 16.6921

Surface and Volume Properties

• Accessible surface: 704.816
• Positive charged surface: 499.235
• Negative charged surface: 205.581
• Volume: 372.75
• Hydrophobic surface: 349.718
• Hydrophilic surface: 355.098

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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