BACHEM-ZINC04899449

MMsINC code: MMs00484895

• Type: Neutral
• Formula: C₁₄H₂₃N₃O₆
• SMILES: OC(=O)C(NC(=O)C(NC(=O)C1NCCC1)C(C)C)CC(O)=O
• InChI: InChI=1/C14H23N3O6/c1-7(2)11(17-12(20)8-4-3-5-15-8)13(21)16-9(14(22)23)6-10(18)19/h7-9,11,15H,3-6H2,1-2H3,(H,16,21)(H,17,20)(H,18,19)(H,22,23)/t8-,9-,11-/m0/s1

Potential Energy
Epot(MMFF94)=61.6147 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 329.353 g/mol
• logS: -0.85935
• SlogP: -1.0767
• Reactive groups: 0

Topological Properties

• Globularity: 0.0952846
• Sterimol/B1: 2.39572
• Sterimol/B2: 2.83567
• Sterimol/B3: 5.19688
• Sterimol/B4: 8.15671
• Sterimol/L: 15.3002

Surface and Volume Properties

• Accessible surface: 572.872
• Positive charged surface: 396.673
• Negative charged surface: 176.199
• Volume: 300.5
• Hydrophobic surface: 292.743
• Hydrophilic surface: 280.129

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• 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: 0
• Oprea's lead like rule: 1