PUBCHEM-ZINC04773513

MMsINC code: MMs03169026

• 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)=123.587 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: 0.15767
• Sterimol/B1: 3.04537
• Sterimol/B2: 3.09775
• Sterimol/B3: 4.73024
• Sterimol/B4: 8.94035
• Sterimol/L: 12.6647

Surface and Volume Properties

• Accessible surface: 557.951
• Positive charged surface: 368.723
• Negative charged surface: 184.62
• Volume: 309.375
• Hydrophobic surface: 325.522
• Hydrophilic surface: 232.429

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