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ALFAAESAR-ZINC00331682

 MMsINC code: MMs00020784
Type: Neutral
Formula: C7H9NO
SMILES:   O(CC)c1ncccc1
InChI:   InChI=1/C7H9NO/c1-2-9-7-5-3-4-6-8-7/h3-6H,2H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.1529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 123.155 g/mol  logS: -0.81559  SlogP: 1.4803  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0267765  Sterimol/B1: 2.37485  Sterimol/B2: 2.37606  Sterimol/B3: 3.65103
  Sterimol/B4: 4.06618  Sterimol/L: 11.0299 
 
 Surface and Volume Properties
  Accessible surface: 322.506  Positive charged surface: 230.248  Negative charged surface: 92.258  Volume: 130.75
  Hydrophobic surface: 277.602  Hydrophilic surface: 44.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.