AURORAFEINCHEMIE-ZINC04027688

MMsINC code: MMs00462343

• Type: Neutral
• Formula: C₁₈H₂₂N₂O₈
• SMILES: O1C(CO)C(O)C(O)C(NC(=O)CCCN2C(=O)c3c(cccc3)C2=O)C1O
• InChI: InChI=1/C18H22N2O8/c21-8-11-14(23)15(24)13(18(27)28-11)19-12(22)6-3-7-20-16(25)9-4-1-2-5-10(9)17(20)26/h1-2,4-5,11,13-15,18,21,23-24,27H,3,6-8H2,(H,19,22)/t11-,13-,14-,15-,18+/m1/s1

Potential Energy
Epot(MMFF94)=73.0478 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 394.38 g/mol
• logS: -1.55304
• SlogP: -2.0211
• Reactive groups: 0

Topological Properties

• Globularity: 0.0466784
• Sterimol/B1: 2.18537
• Sterimol/B2: 3.86755
• Sterimol/B3: 5.00602
• Sterimol/B4: 5.25497
• Sterimol/L: 19.7772

Surface and Volume Properties

• Accessible surface: 653.902
• Positive charged surface: 425.623
• Negative charged surface: 228.278
• Volume: 344.125
• Hydrophobic surface: 358.001
• Hydrophilic surface: 295.901

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• 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