ENAMINE-ZINC05050671

MMsINC code: MMs01579120

• Type: Neutral
• Formula: C₁₉H₂₀N₂O₅
• SMILES: O(CC(=O)NC1CCCc2c1cccc2)c1ccc(OC)cc1[N+](=O)[O-]
• InChI: InChI=1/C19H20N2O5/c1-25-14-9-10-18(17(11-14)21(23)24)26-12-19(22)20-16-8-4-6-13-5-2-3-7-15(13)16/h2-3,5,7,9-11,16H,4,6,8,12H2,1H3,(H,20,22)/t16-/m1/s1

Potential Energy
Epot(MMFF94)=110.407 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 356.378 g/mol
• logS: -5.1172
• SlogP: 3.27147
• Reactive groups: 0

Topological Properties

• Globularity: 0.0704859
• Sterimol/B1: 2.42838
• Sterimol/B2: 3.12799
• Sterimol/B3: 5.69484
• Sterimol/B4: 5.89006
• Sterimol/L: 18.2144

Surface and Volume Properties

• Accessible surface: 609.786
• Positive charged surface: 382.377
• Negative charged surface: 227.409
• Volume: 328
• Hydrophobic surface: 488.244
• Hydrophilic surface: 121.542

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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