NCID-ZINC05601005

MMsINC code: MMs02479241

• Type: Neutral
• Formula: C₁₇H₂₇N₃O₇
• SMILES: OC(=O)CN(CC(=O)NCC=C)C1CCCCC1N(CC(O)=O)CC(O)=O
• InChI: InChI=1/C17H27N3O7/c1-2-7-18-14(21)8-19(9-15(22)23)12-5-3-4-6-13(12)20(10-16(24)25)11-17(26)27/h2,12-13H,1,3-11H2,(H,18,21)(H,22,23)(H,24,25)(H,26,27)/t12-,13+/m1/s1

Potential Energy
Epot(MMFF94)=180.862 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 385.417 g/mol
• logS: -0.99856
• SlogP: -0.5424
• Reactive groups: 0

Topological Properties

• Globularity: 0.272048
• Sterimol/B1: 4.27158
• Sterimol/B2: 5.37396
• Sterimol/B3: 6.21749
• Sterimol/B4: 8.1194
• Sterimol/L: 14.5319

Surface and Volume Properties

• Accessible surface: 611.827
• Positive charged surface: 401.814
• Negative charged surface: 210.013
• Volume: 346.125
• Hydrophobic surface: 278.526
• Hydrophilic surface: 333.301

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 9
• 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: 0