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ALFAAESAR-ZINC01574407

 MMsINC code: MMs00021327
Type: Neutral
Formula: C7H9NO
SMILES:   O=C(CC)c1[nH]ccc1
InChI:   InChI=1/C7H9NO/c1-2-7(9)6-4-3-5-8-6/h3-5,8H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.6557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 123.155 g/mol  logS: -0.49506  SlogP: 1.6074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.030252  Sterimol/B1: 2.37571  Sterimol/B2: 2.37705  Sterimol/B3: 3.29323
  Sterimol/B4: 3.63969  Sterimol/L: 10.753 
 
 Surface and Volume Properties
  Accessible surface: 308.265  Positive charged surface: 181.728  Negative charged surface: 126.536  Volume: 129.5
  Hydrophobic surface: 201.659  Hydrophilic surface: 106.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.