IBS-ZINC02213575

MMsINC code: MMs01804801

• Type: Neutral
• Formula: C₁₈H₂₁N₃O₅
• SMILES: O=C1N(CCCC)C(=O)NC(=O)C1/C(/Nc1ccc(cc1)C(O)=O)=C\C
• InChI: InChI=1/C18H21N3O5/c1-3-5-10-21-16(23)14(15(22)20-18(21)26)13(4-2)19-12-8-6-11(7-9-12)17(24)25/h4,6-9,14,19H,3,5,10H2,1-2H3,(H,24,25)(H,20,22,26)/b13-4-/t14-/m1/s1

Potential Energy
Epot(MMFF94)=34.682 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 359.382 g/mol
• logS: -3.36141
• SlogP: 2.1952
• Reactive groups: 0

Topological Properties

• Globularity: 0.254234
• Sterimol/B1: 2.48355
• Sterimol/B2: 5.71932
• Sterimol/B3: 5.85511
• Sterimol/B4: 6.81672
• Sterimol/L: 12.9867

Surface and Volume Properties

• Accessible surface: 567.384
• Positive charged surface: 357.445
• Negative charged surface: 209.94
• Volume: 329.875
• Hydrophobic surface: 320.261
• Hydrophilic surface: 247.123

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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