PUBCHEM-ZINC05962751

MMsINC code: MMs03463019

• Type: Neutral
• Formula: C₁₄H₂₃N₃O₆
• SMILES: O(C(=O)\C=C\C(=O)NCC(N)C(=O)NC(CC(C)C)C(O)=O)C
• InChI: InChI=1/C14H23N3O6/c1-8(2)6-10(14(21)22)17-13(20)9(15)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)=50.3958 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: 0.06104
• Sterimol/B1: 2.3944
• Sterimol/B2: 2.5071
• Sterimol/B3: 6.27913
• Sterimol/B4: 7.20293
• Sterimol/L: 19.6113

Surface and Volume Properties

• Accessible surface: 621.171
• Positive charged surface: 419.389
• Negative charged surface: 201.781
• Volume: 308.75
• Hydrophobic surface: 321.719
• Hydrophilic surface: 299.452

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