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ACROSORGANICS-ZINC00404459

 MMsINC code: MMs00007757
Type: Neutral
Formula: C7H9NO
SMILES:   OCCc1ccncc1
InChI:   InChI=1/C7H9NO/c9-6-3-7-1-4-8-5-2-7/h1-2,4-5,9H,3,6H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.1316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 123.155 g/mol  logS: 0.04077  SlogP: 0.61637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102943  Sterimol/B1: 2.43093  Sterimol/B2: 2.69979  Sterimol/B3: 2.70351
  Sterimol/B4: 4.81367  Sterimol/L: 10.1356 
 
 Surface and Volume Properties
  Accessible surface: 309.634  Positive charged surface: 235.874  Negative charged surface: 73.7604  Volume: 130.25
  Hydrophobic surface: 239.845  Hydrophilic surface: 69.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.