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PUBCHEM-ZINC05442057

 MMsINC code: MMs03269981
Type: Neutral
Formula: C7H13NO
SMILES:   O=C1N(CCC1)C(C)C
InChI:   InChI=1/C7H13NO/c1-6(2)8-5-3-4-7(8)9/h6H,3-5H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.84702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 127.187 g/mol  logS: -0.54407  SlogP: 1.0172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.27063  Sterimol/B1: 2.19893  Sterimol/B2: 3.27903  Sterimol/B3: 4.03791
  Sterimol/B4: 4.87827  Sterimol/L: 9.39449 
 
 Surface and Volume Properties
  Accessible surface: 321.372  Positive charged surface: 237.452  Negative charged surface: 83.9204  Volume: 140.5
  Hydrophobic surface: 251.616  Hydrophilic surface: 69.756
 
 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.