CHEMDIV-ZINC04162372

MMsINC code: MMs00930047

• Type: Neutral
• Formula: C₁₉H₂₀N₂O₄
• SMILES: O=C1N(C(Cc2c3c([nH]c2)cccc3)C(O)=O)C(=O)C2C1CCCC2
• InChI: InChI=1/C19H20N2O4/c22-17-13-6-1-2-7-14(13)18(23)21(17)16(19(24)25)9-11-10-20-15-8-4-3-5-12(11)15/h3-5,8,10,13-14,16,20H,1-2,6-7,9H2,(H,24,25)/t13-,14+,16-/m0/s1

Potential Energy
Epot(MMFF94)=36.1519 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 340.379 g/mol
• logS: -3.40416
• SlogP: 2.33877
• Reactive groups: 0

Topological Properties

• Globularity: 0.194408
• Sterimol/B1: 2.47196
• Sterimol/B2: 3.19872
• Sterimol/B3: 5.46367
• Sterimol/B4: 9.14881
• Sterimol/L: 12.807

Surface and Volume Properties

• Accessible surface: 526.378
• Positive charged surface: 328.235
• Negative charged surface: 195.353
• Volume: 314
• Hydrophobic surface: 357.782
• Hydrophilic surface: 168.596

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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