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PUBCHEM-ZINC06293202

 MMsINC code: MMs03660693
Type: Neutral
Formula: C9H15NO2
SMILES:   OC1CC2NC(CC2CC1)C=O
InChI:   InChI=1/C9H15NO2/c11-5-7-3-6-1-2-8(12)4-9(6)10-7/h5-10,12H,1-4H2/t6-,7+,8-,9+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.7966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.224 g/mol  logS: -0.36858  SlogP: 0.0768  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.167741  Sterimol/B1: 2.51536  Sterimol/B2: 2.94269  Sterimol/B3: 3.21308
  Sterimol/B4: 5.42153  Sterimol/L: 10.538 
 
 Surface and Volume Properties
  Accessible surface: 355.483  Positive charged surface: 276.539  Negative charged surface: 78.9439  Volume: 168.875
  Hydrophobic surface: 234.344  Hydrophilic surface: 121.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03660694
PUBCHEM-ZINC06293202