ENAMINE-ZINC05657986

MMsINC code: MMs01631157

• Type: Neutral
• Formula: C₁₉H₂₆N₂O₆
• SMILES: O(C(=O)COC(=O)c1cc([N+](=O)[O-])c(N)cc1)C1CC(CCC1C(C)C)C
• InChI: InChI=1/C19H26N2O6/c1-11(2)14-6-4-12(3)8-17(14)27-18(22)10-26-19(23)13-5-7-15(20)16(9-13)21(24)25/h5,7,9,11-12,14,17H,4,6,8,10,20H2,1-3H3/t12-,14+,17+/m0/s1

Potential Energy
Epot(MMFF94)=102.781 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 378.425 g/mol
• logS: -5.90446
• SlogP: 3.3378
• Reactive groups: 1

Topological Properties

• Globularity: 0.0719267
• Sterimol/B1: 1.99701
• Sterimol/B2: 3.91865
• Sterimol/B3: 4.51814
• Sterimol/B4: 9.01122
• Sterimol/L: 17.9318

Surface and Volume Properties

• Accessible surface: 654.431
• Positive charged surface: 405.166
• Negative charged surface: 249.266
• Volume: 354.125
• Hydrophobic surface: 408.845
• Hydrophilic surface: 245.586

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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