PUBCHEM-ZINC03647824

MMsINC code: MMs03033306

• Type: Neutral
• Formula: C₁₄H₁₈N₂O₅
• SMILES: Oc1ccc(cc1)CC(NC(=O)C(NC(=O)C)C)C(O)=O
• InChI: InChI=1/C14H18N2O5/c1-8(15-9(2)17)13(19)16-12(14(20)21)7-10-3-5-11(18)6-4-10/h3-6,8,12,18H,7H2,1-2H3,(H,15,17)(H,16,19)(H,20,21)/t8-,12-/m0/s1

Potential Energy
Epot(MMFF94)=57.5333 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 294.307 g/mol
• logS: -1.73351
• SlogP: 0.02867
• Reactive groups: 0

Topological Properties

• Globularity: 0.137773
• Sterimol/B1: 2.15413
• Sterimol/B2: 5.0692
• Sterimol/B3: 5.57771
• Sterimol/B4: 6.4858
• Sterimol/L: 13.6443

Surface and Volume Properties

• Accessible surface: 537.839
• Positive charged surface: 323.415
• Negative charged surface: 214.424
• Volume: 273.5
• Hydrophobic surface: 308.229
• Hydrophilic surface: 229.61

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