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PUBCHEM-ZINC05188278

 MMsINC code: MMs03221773
Type: Neutral
Formula: C7H13N
SMILES:   NC(C1CC1)C1CC1
InChI:   InChI=1/C7H13N/c8-7(5-1-2-5)6-3-4-6/h5-7H,1-4,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.5611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 111.188 g/mol  logS: -0.53932  SlogP: 1.1337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179361  Sterimol/B1: 2.39512  Sterimol/B2: 2.4779  Sterimol/B3: 3.67825
  Sterimol/B4: 4.19998  Sterimol/L: 9.29455 
 
 Surface and Volume Properties
  Accessible surface: 317.469  Positive charged surface: 222.905  Negative charged surface: 94.5638  Volume: 135
  Hydrophobic surface: 196.166  Hydrophilic surface: 121.303
 
 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


MMs03221774
PUBCHEM-ZINC05188278