PUBCHEM-ZINC05197045

MMsINC code: MMs03223183

• Type: Neutral
• Formula: C₁₅H₁₉NO₈
• SMILES: O1C(CO)C(O)C(O)C(NC(=O)C)C1Oc1ccccc1C(O)=O
• InChI: InChI=1/C15H19NO8/c1-7(18)16-11-13(20)12(19)10(6-17)24-15(11)23-9-5-3-2-4-8(9)14(21)22/h2-5,10-13,15,17,19-20H,6H2,1H3,(H,16,18)(H,21,22)/t10-,11+,12+,13-,15-/m0/s1

Potential Energy
Epot(MMFF94)=111.729 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 341.316 g/mol
• logS: -1.14918
• SlogP: -1.2927
• Reactive groups: 0

Topological Properties

• Globularity: 0.150646
• Sterimol/B1: 2.53621
• Sterimol/B2: 2.53946
• Sterimol/B3: 4.8885
• Sterimol/B4: 9.12439
• Sterimol/L: 12.9659

Surface and Volume Properties

• Accessible surface: 548.838
• Positive charged surface: 378.109
• Negative charged surface: 170.729
• Volume: 294.875
• Hydrophobic surface: 317.965
• Hydrophilic surface: 230.873

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1