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PUBCHEM-ZINC06096194

 MMsINC code: MMs03542294
Type: Neutral
Formula: C8H11NO
SMILES:   ONCCc1ccccc1
InChI:   InChI=1/C8H11NO/c10-9-7-6-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.7197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 137.182 g/mol  logS: -0.91466  SlogP: 1.20787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0779684  Sterimol/B1: 2.46907  Sterimol/B2: 3.36658  Sterimol/B3: 3.6138
  Sterimol/B4: 3.65027  Sterimol/L: 12.0601 
 
 Surface and Volume Properties
  Accessible surface: 347.411  Positive charged surface: 216.951  Negative charged surface: 130.461  Volume: 148.25
  Hydrophobic surface: 255.209  Hydrophilic surface: 92.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.