PUBCHEM-ZINC02066173

MMsINC code: MMs02868525

• Type: Neutral
• Formula: C₁₉H₂₃N₃O₆
• SMILES: O(C(=O)C1C(NC(=O)NC1=C)c1cc([N+](=O)[O-])c(O)cc1)C1CC(CCC1)C
• InChI: InChI=1/C19H23N3O6/c1-10-4-3-5-13(8-10)28-18(24)16-11(2)20-19(25)21-17(16)12-6-7-15(23)14(9-12)22(26)27/h6-7,9-10,13,16-17,23H,2-5,8H2,1H3,(H2,20,21,25)/t10-,13+,16+,17+/m1/s1

Potential Energy
Epot(MMFF94)=70.1683 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 389.408 g/mol
• logS: -4.66214
• SlogP: 3.0016
• Reactive groups: 1

Topological Properties

• Globularity: 0.177062
• Sterimol/B1: 3.38605
• Sterimol/B2: 5.07042
• Sterimol/B3: 6.07015
• Sterimol/B4: 6.16002
• Sterimol/L: 13.1913

Surface and Volume Properties

• Accessible surface: 591.781
• Positive charged surface: 350.622
• Negative charged surface: 241.159
• Volume: 350.375
• Hydrophobic surface: 331.363
• Hydrophilic surface: 260.418

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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