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NCID-ZINC01690027

 MMsINC code: MMs02322413
Type: Neutral
Formula: C8H9NO
SMILES:   O=C(C)c1nc(ccc1)C
InChI:   InChI=1/C8H9NO/c1-6-4-3-5-8(9-6)7(2)10/h3-5H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.3872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 135.166 g/mol  logS: -0.90532  SlogP: 1.59262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342512  Sterimol/B1: 2.28404  Sterimol/B2: 2.37542  Sterimol/B3: 2.51213
  Sterimol/B4: 6.10142  Sterimol/L: 10.0045 
 
 Surface and Volume Properties
  Accessible surface: 332.425  Positive charged surface: 198.079  Negative charged surface: 134.346  Volume: 141.125
  Hydrophobic surface: 282.153  Hydrophilic surface: 50.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.