NCID-ZINC05758470

MMsINC code: MMs02494722

• Type: Neutral
• Formula: C₁₅H₂₁N₃O₆
• SMILES: OC(=O)C(NC(=O)C(NC(=O)C(N)Cc1ccccc1)CO)CO
• InChI: InChI=1/C15H21N3O6/c16-10(6-9-4-2-1-3-5-9)13(21)17-11(7-19)14(22)18-12(8-20)15(23)24/h1-5,10-12,19-20H,6-8,16H2,(H,17,21)(H,18,22)(H,23,24)/t10-,11-,12+/m1/s1

Potential Energy
Epot(MMFF94)=87.3767 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 339.348 g/mol
• logS: -1.04717
• SlogP: -2.40483
• Reactive groups: 0

Topological Properties

• Globularity: 0.0706733
• Sterimol/B1: 2.87467
• Sterimol/B2: 3.67648
• Sterimol/B3: 4.17047
• Sterimol/B4: 6.02885
• Sterimol/L: 17.7957

Surface and Volume Properties

• Accessible surface: 601.161
• Positive charged surface: 397.896
• Negative charged surface: 203.265
• Volume: 310.75
• Hydrophobic surface: 318.422
• Hydrophilic surface: 282.739

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: 1
• Oprea's lead like rule: 0