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PUBCHEM-ZINC05547788

 MMsINC code: MMs03303867
Type: Neutral
Formula: C9H9NO
SMILES:   o1nc(c2cc(ccc12)C)C
InChI:   InChI=1/C9H9NO/c1-6-3-4-9-8(5-6)7(2)10-11-9/h3-5H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.3884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.177 g/mol  logS: -2.66522  SlogP: 2.44464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293725  Sterimol/B1: 2.10382  Sterimol/B2: 2.37459  Sterimol/B3: 2.51221
  Sterimol/B4: 5.90627  Sterimol/L: 10.4972 
 
 Surface and Volume Properties
  Accessible surface: 338.307  Positive charged surface: 182.025  Negative charged surface: 150.653  Volume: 148.875
  Hydrophobic surface: 311.084  Hydrophilic surface: 27.223
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.