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CHEMBLOCK-ZINC02559693

 MMsINC code: MMs00532928
Type: Neutral
Formula: C6H11N
SMILES:   N1C2CC(CC2)C1
InChI:   InChI=1/C6H11N/c1-2-6-3-5(1)4-7-6/h5-7H,1-4H2/t5-,6+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.9746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 97.161 g/mol  logS: -0.3368  SlogP: 0.7583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.628152  Sterimol/B1: 2.22837  Sterimol/B2: 3.13162  Sterimol/B3: 3.46018
  Sterimol/B4: 4.76987  Sterimol/L: 7.47769 
 
 Surface and Volume Properties
  Accessible surface: 270.328  Positive charged surface: 223.47  Negative charged surface: 46.8582  Volume: 110
  Hydrophobic surface: 238.672  Hydrophilic surface: 31.656
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00532929
CHEMBLOCK-ZINC02559693