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PUBCHEM-ZINC01436098

 MMsINC code: MMs02805412
Type: Neutral
Formula: C8H9NO3
SMILES:   OC(=O)c1nccc(c1)CCO
InChI:   InChI=1/C8H9NO3/c10-4-2-6-1-3-9-7(5-6)8(11)12/h1,3,5,10H,2,4H2,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.6041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.164 g/mol  logS: -0.08155  SlogP: 0.31457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0659423  Sterimol/B1: 2.77872  Sterimol/B2: 2.79221  Sterimol/B3: 2.93173
  Sterimol/B4: 5.61066  Sterimol/L: 12.0033 
 
 Surface and Volume Properties
  Accessible surface: 357.03  Positive charged surface: 240.289  Negative charged surface: 116.742  Volume: 153.125
  Hydrophobic surface: 183.535  Hydrophilic surface: 173.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02805413
PUBCHEM-ZINC01436098