IFLAB-ZINC05258892

MMsINC code: MMs02087925

• Type: Neutral
• Formula: C₁₇H₂₀N₂O₄
• SMILES: OC(=O)C(NCCCO)CC(=O)Nc1cc2c(cc1)cccc2
• InChI: InChI=1/C17H20N2O4/c20-9-3-8-18-15(17(22)23)11-16(21)19-14-7-6-12-4-1-2-5-13(12)10-14/h1-2,4-7,10,15,18,20H,3,8-9,11H2,(H,19,21)(H,22,23)/t15-/m1/s1

Potential Energy
Epot(MMFF94)=69.7872 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 316.357 g/mol
• logS: -3.10878
• SlogP: 1.5936
• Reactive groups: 0

Topological Properties

• Globularity: 0.0649394
• Sterimol/B1: 3.73859
• Sterimol/B2: 3.85247
• Sterimol/B3: 4.53835
• Sterimol/B4: 6.9829
• Sterimol/L: 16.122

Surface and Volume Properties

• Accessible surface: 589.268
• Positive charged surface: 378.407
• Negative charged surface: 200.273
• Volume: 301
• Hydrophobic surface: 407.679
• Hydrophilic surface: 181.589

Pharmacophoric Properties

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