CHEMBLOCK-ZINC00074595

MMsINC code: MMs00493988

• Type: Neutral
• Formula: C₁₁H₇NO₅
• SMILES: O=C1c2c(ccc([N+](=O)[O-])c2)C(=O)C1C(=O)C
• InChI: InChI=1/C11H7NO5/c1-5(13)9-10(14)7-3-2-6(12(16)17)4-8(7)11(9)15/h2-4,9H,1H3/t9-/m0/s1

Potential Energy
Epot(MMFF94)=43.9973 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 233.179 g/mol
• logS: -3.02896
• SlogP: 1.179
• Reactive groups: 0

Topological Properties

• Globularity: 0.0407407
• Sterimol/B1: 3.01462
• Sterimol/B2: 3.34753
• Sterimol/B3: 4.18886
• Sterimol/B4: 4.27748
• Sterimol/L: 13.3124

Surface and Volume Properties

• Accessible surface: 401.685
• Positive charged surface: 162.577
• Negative charged surface: 239.107
• Volume: 192
• Hydrophobic surface: 209.227
• Hydrophilic surface: 192.458

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 3
• 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