PUBCHEM-ZINC05962742

MMsINC code: MMs03463007

• Type: Neutral
• Formula: C₁₄H₂₃N₃O₆
• SMILES: O(C(=O)\C=C/C(=O)NCC(NC(=O)C(N)CC(C)C)C(O)=O)C
• InChI: InChI=1/C14H23N3O6/c1-8(2)6-9(15)13(20)17-10(14(21)22)7-16-11(18)4-5-12(19)23-3/h4-5,8-10H,6-7,15H2,1-3H3,(H,16,18)(H,17,20)(H,21,22)/b5-4-/t9-,10-/m0/s1

Potential Energy
Epot(MMFF94)=77.6007 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 329.353 g/mol
• logS: -2.09629
• SlogP: -1.2254
• Reactive groups: 0

Topological Properties

• Globularity: 0.0715238
• Sterimol/B1: 2.40682
• Sterimol/B2: 3.85575
• Sterimol/B3: 5.69853
• Sterimol/B4: 7.223
• Sterimol/L: 18.3413

Surface and Volume Properties

• Accessible surface: 609.481
• Positive charged surface: 427.208
• Negative charged surface: 182.273
• Volume: 308.25
• Hydrophobic surface: 338.922
• Hydrophilic surface: 270.559

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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