PUBCHEM-ZINC06361511

MMsINC code: MMs03687002

• 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)=87.9864 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: 0.164255
• Sterimol/B1: 3.66193
• Sterimol/B2: 4.2104
• Sterimol/B3: 4.47831
• Sterimol/B4: 7.1505
• Sterimol/L: 12.6347

Surface and Volume Properties

• Accessible surface: 556.527
• Positive charged surface: 343.771
• Negative charged surface: 212.756
• Volume: 289.375
• Hydrophobic surface: 173.565
• Hydrophilic surface: 382.962

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