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ALFAAESAR-ZINC00031310

 MMsINC code: MMs00019239
Type: Neutral
Formula: C9H9NO4
SMILES:   OC(=O)c1cc(C)c([N+](=O)[O-])c(c1)C
InChI:   InChI=1/C9H9NO4/c1-5-3-7(9(11)12)4-6(2)8(5)10(13)14/h3-4H,1-2H3,(H,11,12)

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Potential Energy
Epot(MMFF94)=55.7285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.174 g/mol  logS: -2.46545  SlogP: 1.90984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464173  Sterimol/B1: 2.3289  Sterimol/B2: 2.85188  Sterimol/B3: 2.87752
  Sterimol/B4: 7.08845  Sterimol/L: 11.1712 
 
 Surface and Volume Properties
  Accessible surface: 371.402  Positive charged surface: 179.767  Negative charged surface: 191.635  Volume: 169.625
  Hydrophobic surface: 206.579  Hydrophilic surface: 164.823
 
 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


MMs00019240
ALFAAESAR-ZINC00031310