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APOLLO-ZINC00162980

 MMsINC code: MMs00046932
Type: Neutral
Formula: C7H5NO2
SMILES:   o1nc(O)c2c1cccc2
InChI:   InChI=1/C7H5NO2/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.0714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 135.122 g/mol  logS: -1.82722  SlogP: 1.5334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00946457  Sterimol/B1: 2.16614  Sterimol/B2: 2.23716  Sterimol/B3: 2.46963
  Sterimol/B4: 5.10001  Sterimol/L: 9.55384 
 
 Surface and Volume Properties
  Accessible surface: 293.781  Positive charged surface: 139.267  Negative charged surface: 148.67  Volume: 120.25
  Hydrophobic surface: 198.058  Hydrophilic surface: 95.723
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.