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ACROSORGANICS-ZINC04271989

 MMsINC code: MMs00017743
Type: Neutral
Formula: C7H9NO
SMILES:   OCc1ccc(N)cc1
InChI:   InChI=1/C7H9NO/c8-7-3-1-6(5-9)2-4-7/h1-4,9H,5,8H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.7594 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: 0.0383017  Sterimol/B1: 2.17912  Sterimol/B2: 2.42425  Sterimol/B3: 2.93381
  Sterimol/B4: 4.82249  Sterimol/L: 10.4461 
 
 Surface and Volume Properties
  Accessible surface: 309.862  Positive charged surface: 208.204  Negative charged surface: 101.658  Volume: 126.375
  Hydrophobic surface: 183.812  Hydrophilic surface: 126.05
 
 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.