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APOLLO-ZINC02577866

 MMsINC code: MMs00055320
Type: Neutral
Formula: C9H9NO
SMILES:   OCc1cc2[nH]ccc2cc1
InChI:   InChI=1/C9H9NO/c11-6-7-1-2-8-3-4-10-9(8)5-7/h1-5,10-11H,6H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.1964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.177 g/mol  logS: -1.4458  SlogP: 1.9266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0305074  Sterimol/B1: 2.28751  Sterimol/B2: 2.52202  Sterimol/B3: 2.84051
  Sterimol/B4: 5.39556  Sterimol/L: 11.2951 
 
 Surface and Volume Properties
  Accessible surface: 339.158  Positive charged surface: 203.099  Negative charged surface: 129.674  Volume: 148.875
  Hydrophobic surface: 223.253  Hydrophilic surface: 115.905
 
 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.