BACHEM-ZINC04899566

MMsINC code: MMs00485041

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

Potential Energy
Epot(MMFF94)=88.3725 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: 0.0929975
• Sterimol/B1: 4.1745
• Sterimol/B2: 4.37248
• Sterimol/B3: 4.44142
• Sterimol/B4: 7.06052
• Sterimol/L: 20.0321

Surface and Volume Properties

• Accessible surface: 706.255
• Positive charged surface: 494.453
• Negative charged surface: 211.802
• Volume: 369.375
• Hydrophobic surface: 360.657
• Hydrophilic surface: 345.598

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