CHEMBRIDGE-ZINC04828331

MMsINC code: MMs00794375

• Type: Neutral
• Formula: C₁₄H₁₈N₂O₆
• SMILES: Oc1cc([N+](=O)[O-])ccc1NC(=O)CCC(C(C)C)C(O)=O
• InChI: InChI=1/C14H18N2O6/c1-8(2)10(14(19)20)4-6-13(18)15-11-5-3-9(16(21)22)7-12(11)17/h3,5,7-8,10,17H,4,6H2,1-2H3,(H,15,18)(H,19,20)/t10-/m0/s1

Potential Energy
Epot(MMFF94)=79.6892 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 310.306 g/mol
• logS: -3.20891
• SlogP: 2.3759
• Reactive groups: 0

Topological Properties

• Globularity: 0.0254698
• Sterimol/B1: 2.99754
• Sterimol/B2: 3.10668
• Sterimol/B3: 4.04029
• Sterimol/B4: 4.70908
• Sterimol/L: 17.4958

Surface and Volume Properties

• Accessible surface: 540.654
• Positive charged surface: 312.741
• Negative charged surface: 227.913
• Volume: 274.75
• Hydrophobic surface: 261.437
• Hydrophilic surface: 279.217

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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