CHEMBRIDGE-ZINC04991343

MMsINC code: MMs00823235

• Type: Neutral
• Formula: C₁₅H₁₄N₂O₆
• SMILES: Oc1cc([N+](=O)[O-])ccc1NC(=O)C1C2CC(C=C2)C1C(O)=O
• InChI: InChI=1/C15H14N2O6/c18-11-6-9(17(22)23)3-4-10(11)16-14(19)12-7-1-2-8(5-7)13(12)15(20)21/h1-4,6-8,12-13,18H,5H2,(H,16,19)(H,20,21)/t7-,8+,12+,13+/m1/s1

Potential Energy
Epot(MMFF94)=92.0458 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 318.285 g/mol
• logS: -2.35573
• SlogP: 1.7618
• Reactive groups: 0

Topological Properties

• Globularity: 0.0607725
• Sterimol/B1: 2.84552
• Sterimol/B2: 3.17943
• Sterimol/B3: 3.79475
• Sterimol/B4: 6.10104
• Sterimol/L: 15.6443

Surface and Volume Properties

• Accessible surface: 516.89
• Positive charged surface: 282.343
• Negative charged surface: 234.547
• Volume: 267.375
• Hydrophobic surface: 260.026
• Hydrophilic surface: 256.864

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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