ENAMINE-ZINC05657981

MMsINC code: MMs01631156

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=121.682 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: 0.0747011
• Sterimol/B1: 2.37549
• Sterimol/B2: 4.10689
• Sterimol/B3: 4.35471
• Sterimol/B4: 7.88766
• Sterimol/L: 18.0183

Surface and Volume Properties

• Accessible surface: 632.877
• Positive charged surface: 388.16
• Negative charged surface: 244.717
• Volume: 352.25
• Hydrophobic surface: 396.152
• Hydrophilic surface: 236.725

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