NANOSIN-ZINC03900059

MMsINC code: MMs02203661

• Type: Neutral
• Formula: C₁₅H₂₁N₃O₆
• SMILES: O1C(CO)C(O)C(O)C1Nc1cc(NC(=O)C)ccc1NC(=O)C
• InChI: InChI=1/C15H21N3O6/c1-7(20)16-9-3-4-10(17-8(2)21)11(5-9)18-15-14(23)13(22)12(6-19)24-15/h3-5,12-15,18-19,22-23H,6H2,1-2H3,(H,16,20)(H,17,21)/t12-,13+,14+,15+/m0/s1

Potential Energy
Epot(MMFF94)=131.007 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 339.348 g/mol
• logS: -1.16483
• SlogP: -0.5457
• Reactive groups: 0

Topological Properties

• Globularity: 0.133622
• Sterimol/B1: 2.32872
• Sterimol/B2: 4.19473
• Sterimol/B3: 4.78966
• Sterimol/B4: 10.1735
• Sterimol/L: 14.9226

Surface and Volume Properties

• Accessible surface: 596.96
• Positive charged surface: 408.148
• Negative charged surface: 188.812
• Volume: 304.125
• Hydrophobic surface: 351.2
• Hydrophilic surface: 245.76

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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