PUBCHEM-ZINC05140737

MMsINC code: MMs03212446

• Type: Neutral
• Formula: C₁₂H₁₆N₂O₅
• SMILES: Oc1cc(N(C(CCC(=O)N)C(O)=O)C)ccc1O
• InChI: InChI=1/C12H16N2O5/c1-14(7-2-4-9(15)10(16)6-7)8(12(18)19)3-5-11(13)17/h2,4,6,8,15-16H,3,5H2,1H3,(H2,13,17)(H,18,19)/t8-/m0/s1

Potential Energy
Epot(MMFF94)=78.9226 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 268.269 g/mol
• logS: -0.94648
• SlogP: 0.2527
• Reactive groups: 0

Topological Properties

• Globularity: 0.219742
• Sterimol/B1: 2.13971
• Sterimol/B2: 4.17903
• Sterimol/B3: 5.90073
• Sterimol/B4: 6.16999
• Sterimol/L: 12.9601

Surface and Volume Properties

• Accessible surface: 478.519
• Positive charged surface: 318.41
• Negative charged surface: 160.109
• Volume: 240.875
• Hydrophobic surface: 185.54
• Hydrophilic surface: 292.979

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