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NCID-ZINC01702555

 MMsINC code: MMs02331855
Type: Neutral
Formula: C6H11NO
SMILES:   O=CNC1CCCC1
InChI:   InChI=1/C6H11NO/c8-5-7-6-3-1-2-4-6/h5-6H,1-4H2,(H,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.58991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 113.16 g/mol  logS: -0.61531  SlogP: 0.675  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172758  Sterimol/B1: 2.57684  Sterimol/B2: 2.86753  Sterimol/B3: 2.94945
  Sterimol/B4: 4.29594  Sterimol/L: 9.39302 
 
 Surface and Volume Properties
  Accessible surface: 301.134  Positive charged surface: 232.227  Negative charged surface: 68.9074  Volume: 122.875
  Hydrophobic surface: 217.746  Hydrophilic surface: 83.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.