PUBCHEM-ZINC05633053

MMsINC code: MMs03330319

• Type: Neutral
• Formula: C₁₉H₂₇N₃O₆
• SMILES: OC(=O)C(NC(=O)C(NC(=O)c1ccc([N+](=O)[O-])cc1)CC(C)C)CC(C)C
• InChI: InChI=1/C19H27N3O6/c1-11(2)9-15(18(24)21-16(19(25)26)10-12(3)4)20-17(23)13-5-7-14(8-6-13)22(27)28/h5-8,11-12,15-16H,9-10H2,1-4H3,(H,20,23)(H,21,24)(H,25,26)/t15-,16+/m1/s1

Potential Energy
Epot(MMFF94)=106.6 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 393.44 g/mol
• logS: -5.60849
• SlogP: 2.3548
• Reactive groups: 0

Topological Properties

• Globularity: 0.0802526
• Sterimol/B1: 2.30715
• Sterimol/B2: 3.35094
• Sterimol/B3: 4.98815
• Sterimol/B4: 9.12051
• Sterimol/L: 18.9437

Surface and Volume Properties

• Accessible surface: 652.799
• Positive charged surface: 355.627
• Negative charged surface: 297.172
• Volume: 368.75
• Hydrophobic surface: 362.495
• Hydrophilic surface: 290.304

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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: 1