PUBCHEM-ZINC05948796

MMsINC code: MMs03456765

• Type: Neutral
• Formula: C₁₈H₁₇N₃O₅
• SMILES: o1cccc1C(=O)NCC(=O)NC(Cc1c2c([nH]c1)cccc2)C(O)=O
• InChI: InChI=1/C18H17N3O5/c22-16(10-20-17(23)15-6-3-7-26-15)21-14(18(24)25)8-11-9-19-13-5-2-1-4-12(11)13/h1-7,9,14,19H,8,10H2,(H,20,23)(H,21,22)(H,24,25)/t14-/m0/s1

Potential Energy
Epot(MMFF94)=64.2029 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 355.35 g/mol
• logS: -3.57026
• SlogP: 1.30277
• Reactive groups: 0

Topological Properties

• Globularity: 0.108319
• Sterimol/B1: 2.41719
• Sterimol/B2: 3.45903
• Sterimol/B3: 5.59733
• Sterimol/B4: 9.48681
• Sterimol/L: 15.6838

Surface and Volume Properties

• Accessible surface: 609.873
• Positive charged surface: 336.295
• Negative charged surface: 270.782
• Volume: 321.25
• Hydrophobic surface: 384.074
• Hydrophilic surface: 225.799

Pharmacophoric Properties

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