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ACROSORGANICS-ZINC03861008

 MMsINC code: MMs00015703
Type: Neutral
Formula: C7H9NO
SMILES:   OCCc1ncccc1
InChI:   InChI=1/C7H9NO/c9-6-4-7-3-1-2-5-8-7/h1-3,5,9H,4,6H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.9209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 123.155 g/mol  logS: -0.11215  SlogP: 0.61637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0664144  Sterimol/B1: 2.60676  Sterimol/B2: 2.8274  Sterimol/B3: 3.35881
  Sterimol/B4: 4.80371  Sterimol/L: 10.7544 
 
 Surface and Volume Properties
  Accessible surface: 315.078  Positive charged surface: 223.902  Negative charged surface: 91.1768  Volume: 128.875
  Hydrophobic surface: 254.56  Hydrophilic surface: 60.518
 
 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.