NCID-ZINC04972203

MMsINC code: MMs02420900

• Type: Neutral
• Formula: C₁₄H₂₄N₂O₆
• SMILES: OC1C(CC(=O)CC1O)C(NC(=O)C(NC(=O)C)C)C(O)C
• InChI: InChI=1/C14H24N2O6/c1-6(15-8(3)18)14(22)16-12(7(2)17)10-4-9(19)5-11(20)13(10)21/h6-7,10-13,17,20-21H,4-5H2,1-3H3,(H,15,18)(H,16,22)/t6-,7-,10+,11+,12+,13-/m1/s1

Potential Energy
Epot(MMFF94)=66.9963 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 316.354 g/mol
• logS: -0.3102
• SlogP: -1.9225
• Reactive groups: 0

Topological Properties

• Globularity: 0.103345
• Sterimol/B1: 2.56859
• Sterimol/B2: 2.73547
• Sterimol/B3: 4.49372
• Sterimol/B4: 7.99128
• Sterimol/L: 15.7377

Surface and Volume Properties

• Accessible surface: 541.421
• Positive charged surface: 352.829
• Negative charged surface: 188.592
• Volume: 293.75
• Hydrophobic surface: 279.227
• Hydrophilic surface: 262.194

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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