PUBCHEM-ZINC06824671

MMsINC code: MMs03869072

• Type: Neutral
• Formula: C₁₄H₂₂N₂O₅
• SMILES: O1C2CC(=O)CC(C(NC(=O)C(NC(=O)C)C)C1C)C2O
• InChI: InChI=1/C14H22N2O5/c1-6(15-8(3)17)14(20)16-12-7(2)21-11-5-9(18)4-10(12)13(11)19/h6-7,10-13,19H,4-5H2,1-3H3,(H,15,17)(H,16,20)/t6-,7+,10+,11+,12-,13-/m1/s1

Potential Energy
Epot(MMFF94)=86.6058 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 298.339 g/mol
• logS: -1.00676
• SlogP: -0.8769
• Reactive groups: 0

Topological Properties

• Globularity: 0.135925
• Sterimol/B1: 2.16149
• Sterimol/B2: 2.23724
• Sterimol/B3: 5.37187
• Sterimol/B4: 6.42826
• Sterimol/L: 15.0271

Surface and Volume Properties

• Accessible surface: 504.985
• Positive charged surface: 335.939
• Negative charged surface: 169.045
• Volume: 273
• Hydrophobic surface: 317.988
• Hydrophilic surface: 186.997

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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