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PUBCHEM-ZINC03107563

 MMsINC code: MMs02995143
Type: Neutral
Formula: C8H11NO2
SMILES:   Oc1cc(O)ccc1CCN
InChI:   InChI=1/C8H11NO2/c9-4-3-6-1-2-7(10)5-8(6)11/h1-2,5,10-11H,3-4,9H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.3036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.181 g/mol  logS: -0.38737  SlogP: 0.59897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0926619  Sterimol/B1: 2.46447  Sterimol/B2: 2.58473  Sterimol/B3: 2.94744
  Sterimol/B4: 5.25305  Sterimol/L: 11.5364 
 
 Surface and Volume Properties
  Accessible surface: 351.8  Positive charged surface: 244.268  Negative charged surface: 107.532  Volume: 149.875
  Hydrophobic surface: 191.457  Hydrophilic surface: 160.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02995144
PUBCHEM-ZINC03107563