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PUBCHEM-ZINC03644745

 MMsINC code: MMs03032514
Type: Neutral
Formula: C9H11NO3
SMILES:   O(C(C)C)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C9H11NO3/c1-7(2)13-9-6-4-3-5-8(9)10(11)12/h3-7H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.4849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.191 g/mol  logS: -2.87991  SlogP: 2.382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0946073  Sterimol/B1: 2.24287  Sterimol/B2: 3.49964  Sterimol/B3: 4.19219
  Sterimol/B4: 5.74575  Sterimol/L: 10.8394 
 
 Surface and Volume Properties
  Accessible surface: 371.332  Positive charged surface: 199.45  Negative charged surface: 171.882  Volume: 171.125
  Hydrophobic surface: 255.368  Hydrophilic surface: 115.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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: no related molecules available.