NCID-ZINC05104989

MMsINC code: MMs02441276

• Type: Neutral
• Formula: C₁₅H₂₂N₂O₇
• SMILES: O1C(C)C(NC(=O)C(NC(=O)C)C)C2C(C(=O)CC(O)C2O)C1=O
• InChI: InChI=1/C15H22N2O7/c1-5(16-7(3)18)14(22)17-12-6(2)24-15(23)10-8(19)4-9(20)13(21)11(10)12/h5-6,9-13,20-21H,4H2,1-3H3,(H,16,18)(H,17,22)/t5-,6-,9-,10-,11-,12-,13-/m1/s1

Potential Energy
Epot(MMFF94)=72.3358 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 342.348 g/mol
• logS: -0.94431
• SlogP: -2.1319
• Reactive groups: 0

Topological Properties

• Globularity: 0.0633462
• Sterimol/B1: 2.50244
• Sterimol/B2: 3.24355
• Sterimol/B3: 3.40447
• Sterimol/B4: 8.02301
• Sterimol/L: 15.9079

Surface and Volume Properties

• Accessible surface: 548.673
• Positive charged surface: 355.396
• Negative charged surface: 193.277
• Volume: 301.75
• Hydrophobic surface: 277.978
• Hydrophilic surface: 270.695

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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