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CHEMBRIDGE-ZINC04322436

 MMsINC code: MMs00768361
Type: Neutral
Formula: C9H5NO4
SMILES:   OC(=O)C#Cc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C9H5NO4/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-2,4-5H,(H,11,12)

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Potential Energy
Epot(MMFF94)=27.9705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.142 g/mol  logS: -3.07275  SlogP: 1.03091  Reactive groups: 0
 
 Topological Properties
  Globularity: 6.869e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09872  Sterimol/B3: 2.48885
  Sterimol/B4: 4.86066  Sterimol/L: 13.7298 
 
 Surface and Volume Properties
  Accessible surface: 385.085  Positive charged surface: 140.218  Negative charged surface: 244.867  Volume: 162.25
  Hydrophobic surface: 192.944  Hydrophilic surface: 192.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00768362
CHEMBRIDGE-ZINC04322436