PUBCHEM-ZINC06096398

MMsINC code: MMs03542502

• Type: Neutral
• Formula: C₁₄H₁₉N₃O₅
• SMILES: O(Cc1ccccc1)C(=O)NC(CCCNC(=O)N)C(O)=O
• InChI: InChI=1/C14H19N3O5/c15-13(20)16-8-4-7-11(12(18)19)17-14(21)22-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,17,21)(H,18,19)(H3,15,16,20)/t11-/m0/s1

Potential Energy
Epot(MMFF94)=-8.91738 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 309.322 g/mol
• logS: -2.12699
• SlogP: 1.0809
• Reactive groups: 0

Topological Properties

• Globularity: 0.0453807
• Sterimol/B1: 2.45475
• Sterimol/B2: 3.6169
• Sterimol/B3: 4.22093
• Sterimol/B4: 8.67246
• Sterimol/L: 16.4206

Surface and Volume Properties

• Accessible surface: 593.86
• Positive charged surface: 380.934
• Negative charged surface: 212.926
• Volume: 286.125
• Hydrophobic surface: 319.805
• Hydrophilic surface: 274.055

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 4
• 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