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ACROSORGANICS-ZINC01596374

 MMsINC code: MMs00009727
Type: Neutral
Formula: C9H9NO3
SMILES:   O=C(C)c1cc([N+](=O)[O-])c(cc1)C
InChI:   InChI=1/C9H9NO3/c1-6-3-4-8(7(2)11)5-9(6)10(12)13/h3-5H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.5461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.175 g/mol  logS: -2.64785  SlogP: 2.10582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0270341  Sterimol/B1: 2.37431  Sterimol/B2: 2.50528  Sterimol/B3: 2.98378
  Sterimol/B4: 5.66687  Sterimol/L: 10.9222 
 
 Surface and Volume Properties
  Accessible surface: 360.073  Positive charged surface: 164.136  Negative charged surface: 195.937  Volume: 164.5
  Hydrophobic surface: 244.361  Hydrophilic surface: 115.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.