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PUBCHEM-ZINC06070625

 MMsINC code: MMs03523478
Type: Neutral
Formula: C8H11NO
SMILES:   ONc1cc(ccc1C)C
InChI:   InChI=1/C8H11NO/c1-6-3-4-7(2)8(5-6)9-10/h3-5,9-10H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.4758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 137.182 g/mol  logS: -1.54354  SlogP: 2.10454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308355  Sterimol/B1: 2.5121  Sterimol/B2: 2.51436  Sterimol/B3: 4.38728
  Sterimol/B4: 4.6886  Sterimol/L: 9.71626 
 
 Surface and Volume Properties
  Accessible surface: 338.003  Positive charged surface: 208.839  Negative charged surface: 129.165  Volume: 148.5
  Hydrophobic surface: 264.877  Hydrophilic surface: 73.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.