PUBCHEM-ZINC05594202

MMsINC code: MMs03317647

• Type: Neutral
• Formula: C₁₇H₁₉NO₇
• SMILES: O1C(CO)C(O)C(O)C(O)C1n1cc(c2c1cccc2)\C=C\C(O)=O
• InChI: InChI=1/C17H19NO7/c19-8-12-14(22)15(23)16(24)17(25-12)18-7-9(5-6-13(20)21)10-3-1-2-4-11(10)18/h1-7,12,14-17,19,22-24H,8H2,(H,20,21)/b6-5+/t12-,14+,15+,16+,17+/m0/s1

Potential Energy
Epot(MMFF94)=107.596 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 349.339 g/mol
• logS: -1.40606
• SlogP: -0.193
• Reactive groups: 0

Topological Properties

• Globularity: 0.125954
• Sterimol/B1: 2.49206
• Sterimol/B2: 3.62299
• Sterimol/B3: 4.12684
• Sterimol/B4: 9.54515
• Sterimol/L: 14.037

Surface and Volume Properties

• Accessible surface: 545.1
• Positive charged surface: 343.735
• Negative charged surface: 197.319
• Volume: 308
• Hydrophobic surface: 280.636
• Hydrophilic surface: 264.464

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• 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