IBS-ZINC05426492

MMsINC code: MMs01946349

• Type: Neutral
• Formula: C₁₆H₂₀N₂O₄
• SMILES: OC(C(NC(=O)CCCc1c2c([nH]c1)cccc2)C(O)=O)C
• InChI: InChI=1/C16H20N2O4/c1-10(19)15(16(21)22)18-14(20)8-4-5-11-9-17-13-7-3-2-6-12(11)13/h2-3,6-7,9-10,15,17,19H,4-5,8H2,1H3,(H,18,20)(H,21,22)/t10-,15-/m0/s1

Potential Energy
Epot(MMFF94)=53.1862 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 304.346 g/mol
• logS: -2.08658
• SlogP: 1.44077
• Reactive groups: 0

Topological Properties

• Globularity: 0.0681987
• Sterimol/B1: 2.40983
• Sterimol/B2: 2.68681
• Sterimol/B3: 4.87573
• Sterimol/B4: 6.44994
• Sterimol/L: 16.6211

Surface and Volume Properties

• Accessible surface: 558.142
• Positive charged surface: 355.731
• Negative charged surface: 197.382
• Volume: 287.5
• Hydrophobic surface: 339.026
• Hydrophilic surface: 219.116

Pharmacophoric Properties

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