IBS-ZINC04039105

MMsINC code: MMs01876517

• Type: Neutral
• Formula: C₁₇H₁₈N₂O₇
• SMILES: O1C(COC(=O)c2ccccc2)C(O)C(O)C1N1C=C(C)C(=O)NC1=O
• InChI: InChI=1/C17H18N2O7/c1-9-7-19(17(24)18-14(9)22)15-13(21)12(20)11(26-15)8-25-16(23)10-5-3-2-4-6-10/h2-7,11-13,15,20-21H,8H2,1H3,(H,18,22,24)/t11-,12-,13+,15-/m1/s1

Potential Energy
Epot(MMFF94)=89.353 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 362.338 g/mol
• logS: -2.26721
• SlogP: -0.2543
• Reactive groups: 0

Topological Properties

• Globularity: 0.0945204
• Sterimol/B1: 2.38933
• Sterimol/B2: 2.70749
• Sterimol/B3: 4.97443
• Sterimol/B4: 8.24787
• Sterimol/L: 16.9531

Surface and Volume Properties

• Accessible surface: 607.054
• Positive charged surface: 375.819
• Negative charged surface: 231.235
• Volume: 313.625
• Hydrophobic surface: 383.466
• Hydrophilic surface: 223.588

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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