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PUBCHEM-ZINC05378235

 MMsINC code: MMs03251229
Type: Neutral
Formula: C10H9NO2
SMILES:   o1nc(C)c(O)c1-c1ccccc1
InChI:   InChI=1/C10H9NO2/c1-7-9(12)10(13-11-7)8-5-3-2-4-6-8/h2-6,12H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.0823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.187 g/mol  logS: -2.37785  SlogP: 2.35562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0120767  Sterimol/B1: 2.20313  Sterimol/B2: 2.51881  Sterimol/B3: 3.80583
  Sterimol/B4: 3.84099  Sterimol/L: 12.4391 
 
 Surface and Volume Properties
  Accessible surface: 370.686  Positive charged surface: 202.392  Negative charged surface: 168.294  Volume: 167
  Hydrophobic surface: 308.041  Hydrophilic surface: 62.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.