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PUBCHEM-ZINC06488005

 MMsINC code: MMs03762820
Type: Neutral
Formula: C6H9NO
SMILES:   ON1C=CC=CC1C
InChI:   InChI=1/C6H9NO/c1-6-4-2-3-5-7(6)8/h2-6,8H,1H3/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.4647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 111.144 g/mol  logS: -0.41531  SlogP: 1.1496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.367942  Sterimol/B1: 2.29999  Sterimol/B2: 3.67194  Sterimol/B3: 3.86626
  Sterimol/B4: 4.30755  Sterimol/L: 8.02718 
 
 Surface and Volume Properties
  Accessible surface: 287.371  Positive charged surface: 181.585  Negative charged surface: 105.786  Volume: 117.625
  Hydrophobic surface: 200.194  Hydrophilic surface: 87.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.