CHEMBLOCK-ZINC04356726

MMsINC code: MMs00548740

• Type: Neutral
• Formula: C₁₇H₂₂N₂O₄
• SMILES: O1CC(NC(Cc2[nH]c3c(c2)cccc3)C(O)=O)C(O)(CC1)C
• InChI: InChI=1/C17H22N2O4/c1-17(22)6-7-23-10-15(17)19-14(16(20)21)9-12-8-11-4-2-3-5-13(11)18-12/h2-5,8,14-15,18-19,22H,6-7,9-10H2,1H3,(H,20,21)/t14-,15-,17+/m0/s1

Potential Energy
Epot(MMFF94)=98.9206 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 318.373 g/mol
• logS: -2.24343
• SlogP: 1.29307
• Reactive groups: 0

Topological Properties

• Globularity: 0.110134
• Sterimol/B1: 2.87529
• Sterimol/B2: 3.51076
• Sterimol/B3: 3.59474
• Sterimol/B4: 8.21819
• Sterimol/L: 13.9388

Surface and Volume Properties

• Accessible surface: 531.615
• Positive charged surface: 364.833
• Negative charged surface: 164.272
• Volume: 300
• Hydrophobic surface: 373.06
• Hydrophilic surface: 158.555

Pharmacophoric Properties

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