IFLAB-ZINC04279952

MMsINC code: MMs02035838

• Type: Neutral
• Formula: C₁₄H₂₀N₂O₄
• SMILES: OC(CNC(CC(=O)Nc1cc(ccc1)C)C(O)=O)C
• InChI: InChI=1/C14H20N2O4/c1-9-4-3-5-11(6-9)16-13(18)7-12(14(19)20)15-8-10(2)17/h3-6,10,12,15,17H,7-8H2,1-2H3,(H,16,18)(H,19,20)/t10-,12-/m0/s1

Potential Energy
Epot(MMFF94)=68.9028 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 280.324 g/mol
• logS: -1.83026
• SlogP: 0.74722
• Reactive groups: 0

Topological Properties

• Globularity: 0.0340267
• Sterimol/B1: 2.55467
• Sterimol/B2: 3.28552
• Sterimol/B3: 4.86766
• Sterimol/B4: 5.82767
• Sterimol/L: 15.4791

Surface and Volume Properties

• Accessible surface: 537.593
• Positive charged surface: 362.111
• Negative charged surface: 175.482
• Volume: 271.5
• Hydrophobic surface: 345.169
• Hydrophilic surface: 192.424

Pharmacophoric Properties

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