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PUBCHEM-ZINC02004381

 MMsINC code: MMs02845178
Type: Neutral
Formula: C8H9NO3
SMILES:   Oc1cc(ccc1O)CC(=O)N
InChI:   InChI=1/C8H9NO3/c9-8(12)4-5-1-2-6(10)7(11)3-5/h1-3,10-11H,4H2,(H2,9,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.8874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.164 g/mol  logS: -0.97457  SlogP: 0.12557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0727718  Sterimol/B1: 2.59181  Sterimol/B2: 2.59707  Sterimol/B3: 3.60837
  Sterimol/B4: 5.15165  Sterimol/L: 11.4692 
 
 Surface and Volume Properties
  Accessible surface: 354.868  Positive charged surface: 234.514  Negative charged surface: 120.354  Volume: 151
  Hydrophobic surface: 150.502  Hydrophilic surface: 204.366
 
 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: no related molecules available.