NCID-ZINC01736296

MMsINC code: MMs02357886

• Type: Neutral
• Formula: C₁₆H₂₄N₂O₅
• SMILES: OC(=O)C1(NC(=O)CCC(N)C(O)=O)C2CC3CC1CC(C2)C3
• InChI: InChI=1/C16H24N2O5/c17-12(14(20)21)1-2-13(19)18-16(15(22)23)10-4-8-3-9(6-10)7-11(16)5-8/h8-12H,1-7,17H2,(H,18,19)(H,20,21)(H,22,23)/t8-,9+,10-,11+,12-,16-/m1/s1

Potential Energy
Epot(MMFF94)=85.9945 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 324.377 g/mol
• logS: -2.23088
• SlogP: 0.5742
• Reactive groups: 0

Topological Properties

• Globularity: 0.124564
• Sterimol/B1: 2.6963
• Sterimol/B2: 3.91205
• Sterimol/B3: 3.97218
• Sterimol/B4: 6.51317
• Sterimol/L: 14.9309

Surface and Volume Properties

• Accessible surface: 527.339
• Positive charged surface: 374.666
• Negative charged surface: 152.673
• Volume: 292.625
• Hydrophobic surface: 296.95
• Hydrophilic surface: 230.389

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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