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ACROSORGANICS-ZINC01700066

 MMsINC code: MMs00011354
Type: Neutral
Formula: C7H7NO2
SMILES:   O=[N+]([O-])c1cc(ccc1)C
InChI:   InChI=1/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 137.138 g/mol  logS: -2.64903  SlogP: 1.90322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0226753  Sterimol/B1: 2.10294  Sterimol/B2: 2.51219  Sterimol/B3: 3.37432
  Sterimol/B4: 5.19965  Sterimol/L: 10.0747 
 
 Surface and Volume Properties
  Accessible surface: 310.046  Positive charged surface: 135.626  Negative charged surface: 174.42  Volume: 128.625
  Hydrophobic surface: 227.541  Hydrophilic surface: 82.505
 
 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.