PUBCHEM-ZINC06592971

MMsINC code: MMs03811598

• Type: Neutral
• Formula: C₁₇H₂₄N₂O₃
• SMILES: OC(=O)C(NCC=C)CC(=O)Nc1ccc(cc1)CCCC
• InChI: InChI=1/C17H24N2O3/c1-3-5-6-13-7-9-14(10-8-13)19-16(20)12-15(17(21)22)18-11-4-2/h4,7-10,15,18H,2-3,5-6,11-12H2,1H3,(H,19,20)(H,21,22)/t15-/m0/s1

Potential Energy
Epot(MMFF94)=55.7657 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 304.39 g/mol
• logS: -3.74748
• SlogP: 2.58657
• Reactive groups: 0

Topological Properties

• Globularity: 0.0341019
• Sterimol/B1: 2.17093
• Sterimol/B2: 4.34256
• Sterimol/B3: 5.51858
• Sterimol/B4: 5.73941
• Sterimol/L: 18.1673

Surface and Volume Properties

• Accessible surface: 615.495
• Positive charged surface: 412.122
• Negative charged surface: 203.374
• Volume: 313
• Hydrophobic surface: 405.896
• Hydrophilic surface: 209.599

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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