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APOLLO-ZINC00153937

 MMsINC code: MMs00044157
Type: Neutral
Formula: C7H9NO
SMILES:   Oc1cc(ccc1)CN
InChI:   InChI=1/C7H9NO/c8-5-6-2-1-3-7(9)4-6/h1-4,9H,5,8H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.0477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 123.155 g/mol  logS: -0.68785  SlogP: 1.1173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0818122  Sterimol/B1: 2.46453  Sterimol/B2: 2.72585  Sterimol/B3: 2.74223
  Sterimol/B4: 5.21852  Sterimol/L: 9.7003 
 
 Surface and Volume Properties
  Accessible surface: 313.483  Positive charged surface: 209.299  Negative charged surface: 104.185  Volume: 128.625
  Hydrophobic surface: 187.672  Hydrophilic surface: 125.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00044158
APOLLO-ZINC00153937