NCID-ZINC05733075

MMsINC code: MMs02491930

• Type: Neutral
• Formula: C₁₄H₂₇N₃O₇
• SMILES: O1C(CO)C(O)C(O)C(NC(=O)C(NC(=O)C(N)C)C(C)C)C1O
• InChI: InChI=1/C14H27N3O7/c1-5(2)8(16-12(21)6(3)15)13(22)17-9-11(20)10(19)7(4-18)24-14(9)23/h5-11,14,18-20,23H,4,15H2,1-3H3,(H,16,21)(H,17,22)/t6-,7+,8+,9-,10-,11+,14+/m1/s1

Potential Energy
Epot(MMFF94)=114.853 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 349.384 g/mol
• logS: -0.04705
• SlogP: -3.6095
• Reactive groups: 0

Topological Properties

• Globularity: 0.122837
• Sterimol/B1: 2.54736
• Sterimol/B2: 2.67671
• Sterimol/B3: 5.63516
• Sterimol/B4: 6.46469
• Sterimol/L: 16.2208

Surface and Volume Properties

• Accessible surface: 564.116
• Positive charged surface: 423.011
• Negative charged surface: 141.105
• Volume: 316.625
• Hydrophobic surface: 243.221
• Hydrophilic surface: 320.895

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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