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ACROSORGANICS-ZINC03861383

 MMsINC code: MMs00015883
Type: Neutral
Formula: C7H9NO
SMILES:   OCc1cc(N)ccc1
InChI:   InChI=1/C7H9NO/c8-7-3-1-2-6(4-7)5-9/h1-4,9H,5,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.4109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 123.155 g/mol  logS: -0.87678  SlogP: 1.0275  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044564  Sterimol/B1: 2.37064  Sterimol/B2: 2.53942  Sterimol/B3: 2.74913
  Sterimol/B4: 5.47901  Sterimol/L: 9.81444 
 
 Surface and Volume Properties
  Accessible surface: 310.018  Positive charged surface: 206.745  Negative charged surface: 103.273  Volume: 129.5
  Hydrophobic surface: 185.773  Hydrophilic surface: 124.245
 
 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.