SIAL-ZINC01549362

MMsINC code: MMs03913812

• Type: Neutral
• Formula: C₁₆H₁₉N₃O₅
• SMILES: OC(=O)C(NC(=O)CCC(N)C(O)=O)Cc1c2c([nH]c1)cccc2
• InChI: InChI=1/C16H19N3O5/c17-11(15(21)22)5-6-14(20)19-13(16(23)24)7-9-8-18-12-4-2-1-3-10(9)12/h1-4,8,11,13,18H,5-7,17H2,(H,19,20)(H,21,22)(H,23,24)/t11-,13+/m1/s1

Potential Energy
Epot(MMFF94)=56.5891 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 333.344 g/mol
• logS: -1.64911
• SlogP: 0.47187
• Reactive groups: 0

Topological Properties

• Globularity: 0.118289
• Sterimol/B1: 2.36892
• Sterimol/B2: 3.48152
• Sterimol/B3: 5.36648
• Sterimol/B4: 9.45782
• Sterimol/L: 14.2048

Surface and Volume Properties

• Accessible surface: 577.096
• Positive charged surface: 355.343
• Negative charged surface: 218.957
• Volume: 305.375
• Hydrophobic surface: 274.339
• Hydrophilic surface: 302.757

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 6
• 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