PUBCHEM-ZINC05961551

MMsINC code: MMs03462341

• Type: Ionized
• Formula: C₁₉H₂₄N₃O₅-
• SMILES: O(C(C)(C)C)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)NC(C(=O)[O-])C
• InChI: InChI=1/C19H25N3O5/c1-11(17(24)25)21-16(23)15(22-18(26)27-19(2,3)4)9-12-10-20-14-8-6-5-7-13(12)14/h5-8,10-11,15,20H,9H2,1-4H3,(H,21,23)(H,22,26)(H,24,25)/p-1/t11-,15+/m0/s1

Potential Energy
Epot(MMFF94)=45.7974 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 374.417 g/mol
• logS: -3.6969
• SlogP: 0.85827
• Reactive groups: 0

Topological Properties

• Globularity: 0.104249
• Sterimol/B1: 2.38435
• Sterimol/B2: 2.55696
• Sterimol/B3: 4.83885
• Sterimol/B4: 11.4284
• Sterimol/L: 15.3076

Surface and Volume Properties

• Accessible surface: 642.351
• Positive charged surface: 387.111
• Negative charged surface: 251.08
• Volume: 359.375
• Hydrophobic surface: 395.463
• Hydrophilic surface: 246.888

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 2
• Acid groups: 2
• 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