PUBCHEM-ZINC05631638

MMsINC code: MMs03329497

• Type: Ionized
• Formula: C₁₇H₁₈N₃O₅-
• SMILES: O=C(\C=C(/O)\NCC(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-])C
• InChI: InChI=1/C17H19N3O5/c1-10(21)6-15(22)19-9-16(23)20-14(17(24)25)7-11-8-18-13-5-3-2-4-12(11)13/h2-6,8,14,18-19,22H,7,9H2,1H3,(H,20,23)(H,24,25)/p-1/b15-6-/t14-/m1/s1

Potential Energy
Epot(MMFF94)=44.6295 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 344.347 g/mol
• logS: -2.48018
• SlogP: -0.47693
• Reactive groups: 1

Topological Properties

• Globularity: 0.0774801
• Sterimol/B1: 3.66737
• Sterimol/B2: 4.04456
• Sterimol/B3: 4.89639
• Sterimol/B4: 7.15106
• Sterimol/L: 16.2027

Surface and Volume Properties

• Accessible surface: 595.711
• Positive charged surface: 341.293
• Negative charged surface: 251.35
• Volume: 317.625
• Hydrophobic surface: 358.416
• Hydrophilic surface: 237.295

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 3
• Acid groups: 2
• 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