IFLAB-ZINC04305764

MMsINC code: MMs02038572

• Type: Neutral
• Formula: C₁₆H₂₁NO₈
• SMILES: O1C(CO)C(O)C(O)C(NC(=O)C)C1Oc1ccccc1C(OC)=O
• InChI: InChI=1/C16H21NO8/c1-8(19)17-12-14(21)13(20)11(7-18)25-16(12)24-10-6-4-3-5-9(10)15(22)23-2/h3-6,11-14,16,18,20-21H,7H2,1-2H3,(H,17,19)/t11-,12+,13+,14-,16-/m0/s1

Potential Energy
Epot(MMFF94)=121.98 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 355.343 g/mol
• logS: -1.56151
• SlogP: -1.2043
• Reactive groups: 0

Topological Properties

• Globularity: 0.132736
• Sterimol/B1: 2.50306
• Sterimol/B2: 2.79255
• Sterimol/B3: 4.68657
• Sterimol/B4: 9.86136
• Sterimol/L: 13.5007

Surface and Volume Properties

• Accessible surface: 584.395
• Positive charged surface: 433.993
• Negative charged surface: 150.401
• Volume: 315.625
• Hydrophobic surface: 410.085
• Hydrophilic surface: 174.31

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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