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NCID-ZINC01622621

 MMsINC code: MMs02270286
Type: Neutral
Formula: C9H9NO
SMILES:   o1nc(c2c1cccc2)CC
InChI:   InChI=1/C9H9NO/c1-2-8-7-5-3-4-6-9(7)11-10-8/h3-6H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.0292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.177 g/mol  logS: -2.39307  SlogP: 2.39017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0699984  Sterimol/B1: 2.06513  Sterimol/B2: 3.40111  Sterimol/B3: 3.52973
  Sterimol/B4: 4.46151  Sterimol/L: 10.9128 
 
 Surface and Volume Properties
  Accessible surface: 335.472  Positive charged surface: 192.895  Negative charged surface: 137.734  Volume: 148.75
  Hydrophobic surface: 287.501  Hydrophilic surface: 47.971
 
 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.