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NCID-ZINC04786433

 MMsINC code: MMs02406081
Type: Neutral
Formula: C7H13NO
SMILES:   O=CN1CCCCCC1
InChI:   InChI=1/C7H13NO/c9-7-8-5-3-1-2-4-6-8/h7H,1-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.3957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 127.187 g/mol  logS: -0.50932  SlogP: 1.0188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.350299  Sterimol/B1: 2.27116  Sterimol/B2: 3.38505  Sterimol/B3: 4.006
  Sterimol/B4: 4.7703  Sterimol/L: 8.64204 
 
 Surface and Volume Properties
  Accessible surface: 303.125  Positive charged surface: 239.54  Negative charged surface: 63.5851  Volume: 136.75
  Hydrophobic surface: 248.633  Hydrophilic surface: 54.492
 
 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.