PUBCHEM-ZINC05157186

MMsINC code: MMs03213647

• Type: Neutral
• Formula: C₁₄H₁₇N₃O₇
• SMILES: OC(=O)C1N=C(C=C(C1)\C=C\NC(CCC(=O)N)C(O)=O)C(O)=O
• InChI: InChI=1/C14H17N3O7/c15-11(18)2-1-8(12(19)20)16-4-3-7-5-9(13(21)22)17-10(6-7)14(23)24/h3-5,8,10,16H,1-2,6H2,(H2,15,18)(H,19,20)(H,21,22)(H,23,24)/b4-3+/t8-,10-/m0/s1

Potential Energy
Epot(MMFF94)=88.8366 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 339.304 g/mol
• logS: -0.95211
• SlogP: -0.8827
• Reactive groups: 0

Topological Properties

• Globularity: 0.121869
• Sterimol/B1: 4.04236
• Sterimol/B2: 4.12653
• Sterimol/B3: 4.64147
• Sterimol/B4: 5.44273
• Sterimol/L: 16.5998

Surface and Volume Properties

• Accessible surface: 598.489
• Positive charged surface: 362.452
• Negative charged surface: 236.037
• Volume: 288.75
• Hydrophobic surface: 174.886
• Hydrophilic surface: 423.603

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• 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