NCID-ZINC05181589

MMsINC code: MMs02446538

• Type: Neutral
• Formula: C₁₅H₁₈N₂O₅
• SMILES: O1C2C3N(C3C(OC2COC1c1ccccc1)OC)C(=O)N
• InChI: InChI=1/C15H18N2O5/c1-19-14-11-10(17(11)15(16)18)12-9(21-14)7-20-13(22-12)8-5-3-2-4-6-8/h2-6,9-14H,7H2,1H3,(H2,16,18)/t9-,10+,11-,12-,13-,14-,17?/m0/s1

Potential Energy
Epot(MMFF94)=74.1608 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 306.318 g/mol
• logS: -2.15077
• SlogP: 0.6989
• Reactive groups: 1

Topological Properties

• Globularity: 0.0741891
• Sterimol/B1: 2.64
• Sterimol/B2: 2.74241
• Sterimol/B3: 4.39762
• Sterimol/B4: 6.95613
• Sterimol/L: 15.7698

Surface and Volume Properties

• Accessible surface: 533.235
• Positive charged surface: 378.331
• Negative charged surface: 154.904
• Volume: 277.125
• Hydrophobic surface: 411.04
• Hydrophilic surface: 122.195

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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