CHEMBRIDGE-ZINC04682399

MMsINC code: MMs00776533

• Type: Neutral
• Formula: C₂₀H₂₈N₂O₅
• SMILES: O(Cc1ccc([N+](=O)[O-])cc1)C(=O)C(NC(=O)C1CCC(CC1)C)C(C)C
• InChI: InChI=1/C20H28N2O5/c1-13(2)18(21-19(23)16-8-4-14(3)5-9-16)20(24)27-12-15-6-10-17(11-7-15)22(25)26/h6-7,10-11,13-14,16,18H,4-5,8-9,12H2,1-3H3,(H,21,23)/t14-,16+,18-/m1/s1

Potential Energy
Epot(MMFF94)=91.3135 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 376.453 g/mol
• logS: -5.8299
• SlogP: 3.8715
• Reactive groups: 0

Topological Properties

• Globularity: 0.0665635
• Sterimol/B1: 2.79739
• Sterimol/B2: 3.26252
• Sterimol/B3: 4.91692
• Sterimol/B4: 5.67992
• Sterimol/L: 19.0262

Surface and Volume Properties

• Accessible surface: 649.63
• Positive charged surface: 397.806
• Negative charged surface: 251.824
• Volume: 364.5
• Hydrophobic surface: 457.345
• Hydrophilic surface: 192.285

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