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PUBCHEM-ZINC05426164

 MMsINC code: MMs03266879
Type: Neutral
Formula: C6H11N
SMILES:   NC1C2C(C2)CC1
InChI:   InChI=1/C6H11N/c7-6-2-1-4-3-5(4)6/h4-6H,1-3,7H2/t4-,5+,6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.4472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 97.161 g/mol  logS: -0.33755  SlogP: 0.7436  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.332131  Sterimol/B1: 2.42603  Sterimol/B2: 2.77742  Sterimol/B3: 3.29786
  Sterimol/B4: 4.95414  Sterimol/L: 7.99125 
 
 Surface and Volume Properties
  Accessible surface: 279.488  Positive charged surface: 218.145  Negative charged surface: 61.3426  Volume: 114.25
  Hydrophobic surface: 196.543  Hydrophilic surface: 82.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03266880
PUBCHEM-ZINC05426164