PUBCHEM-ZINC06565552

MMsINC code: MMs03800456

• Type: Neutral
• Formula: C₁₄H₁₉N₃O₅
• SMILES: OC(=O)C1CCCCC1C(=O)NC(Cc1[nH]cnc1)C(O)=O
• InChI: InChI=1/C14H19N3O5/c18-12(9-3-1-2-4-10(9)13(19)20)17-11(14(21)22)5-8-6-15-7-16-8/h6-7,9-11H,1-5H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)/t9-,10+,11-/m1/s1

Potential Energy
Epot(MMFF94)=41.3968 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 309.322 g/mol
• logS: -1.43708
• SlogP: 0.41257
• Reactive groups: 0

Topological Properties

• Globularity: 0.158788
• Sterimol/B1: 2.37124
• Sterimol/B2: 4.14905
• Sterimol/B3: 4.82977
• Sterimol/B4: 7.09852
• Sterimol/L: 11.7902

Surface and Volume Properties

• Accessible surface: 495.22
• Positive charged surface: 363.185
• Negative charged surface: 132.035
• Volume: 276.75
• Hydrophobic surface: 278.755
• Hydrophilic surface: 216.465

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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