NCID-ZINC01605477

MMsINC code: MMs02257680

• Type: Neutral
• Formula: C₁₄H₁₈N₂O₆
• SMILES: Oc1ccc(cc1)CC(NC(=O)C(N)CCC(O)=O)C(O)=O
• InChI: InChI=1/C14H18N2O6/c15-10(5-6-12(18)19)13(20)16-11(14(21)22)7-8-1-3-9(17)4-2-8/h1-4,10-11,17H,5-7,15H2,(H,16,20)(H,18,19)(H,21,22)/t10-,11+/m0/s1

Potential Energy
Epot(MMFF94)=55.7254 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 310.306 g/mol
• logS: -0.99726
• SlogP: -0.30383
• Reactive groups: 0

Topological Properties

• Globularity: 0.110352
• Sterimol/B1: 2.65535
• Sterimol/B2: 4.05117
• Sterimol/B3: 5.15881
• Sterimol/B4: 7.03499
• Sterimol/L: 12.8298

Surface and Volume Properties

• Accessible surface: 534.287
• Positive charged surface: 336.52
• Negative charged surface: 197.767
• Volume: 276.875
• Hydrophobic surface: 223.078
• Hydrophilic surface: 311.209

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• 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