IBS-ZINC02128954

MMsINC code: MMs01792176

• Type: Neutral
• Formula: C₁₈H₂₁N₃O₇
• SMILES: O=C1N(C(CC(C)C)C(=O)NC(CC(O)=O)C(O)=O)C(=O)Nc2c1cccc2
• InChI: InChI=1/C18H21N3O7/c1-9(2)7-13(15(24)19-12(17(26)27)8-14(22)23)21-16(25)10-5-3-4-6-11(10)20-18(21)28/h3-6,9,12-13H,7-8H2,1-2H3,(H,19,24)(H,20,28)(H,22,23)(H,26,27)/t12-,13-/m0/s1

Potential Energy
Epot(MMFF94)=47.0861 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 391.38 g/mol
• logS: -3.4375
• SlogP: 1.1331
• Reactive groups: 0

Topological Properties

• Globularity: 0.211299
• Sterimol/B1: 2.24901
• Sterimol/B2: 3.51638
• Sterimol/B3: 6.16911
• Sterimol/B4: 7.99008
• Sterimol/L: 15.5839

Surface and Volume Properties

• Accessible surface: 621.22
• Positive charged surface: 370.14
• Negative charged surface: 251.08
• Volume: 345
• Hydrophobic surface: 321.036
• Hydrophilic surface: 300.184

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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