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PUBCHEM-ZINC05599113

 MMsINC code: MMs03319106
Type: Neutral
Formula: C7H13NO
SMILES:   O=C1CCN(C)C1CC
InChI:   InChI=1/C7H13NO/c1-3-6-7(9)4-5-8(6)2/h6H,3-5H2,1-2H3/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.2102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 127.187 g/mol  logS: -0.37952  SlogP: 0.6696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172464  Sterimol/B1: 2.58349  Sterimol/B2: 3.14226  Sterimol/B3: 4.05416
  Sterimol/B4: 4.46793  Sterimol/L: 9.47323 
 
 Surface and Volume Properties
  Accessible surface: 312.62  Positive charged surface: 239.739  Negative charged surface: 72.8811  Volume: 138.5
  Hydrophobic surface: 246.49  Hydrophilic surface: 66.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03319107
PUBCHEM-ZINC05599113