PUBCHEM-ZINC06186189

MMsINC code: MMs03587288

• Type: Neutral
• Formula: C₁₅H₁₉N₃O₇
• SMILES: O1\C(=N\OC(=O)Nc2ccccc2)\C(NC(=O)C)C(O)C(O)C1CO
• InChI: InChI=1/C15H19N3O7/c1-8(20)16-11-13(22)12(21)10(7-19)24-14(11)18-25-15(23)17-9-5-3-2-4-6-9/h2-6,10-13,19,21-22H,7H2,1H3,(H,16,20)(H,17,23)/b18-14+/t10-,11+,12+,13-/m0/s1

Potential Energy
Epot(MMFF94)=131.063 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 353.331 g/mol
• logS: -1.90827
• SlogP: -0.8338
• Reactive groups: 0

Topological Properties

• Globularity: 0.0753113
• Sterimol/B1: 2.21862
• Sterimol/B2: 2.3311
• Sterimol/B3: 5.75777
• Sterimol/B4: 9.0719
• Sterimol/L: 16.3035

Surface and Volume Properties

• Accessible surface: 598.391
• Positive charged surface: 391.457
• Negative charged surface: 206.935
• Volume: 307.25
• Hydrophobic surface: 366.397
• Hydrophilic surface: 231.994

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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: 0
• Oprea's lead like rule: 1