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ACROSORGANICS-ZINC06662147

 MMsINC code: MMs00019094
Type: Tautomer
Formula: C6H11N
SMILES:   NC1CCCC=C1
InChI:   InChI=1/C6H11N/c7-6-4-2-1-3-5-6/h2,4,6H,1,3,5,7H2/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-2.09017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 97.161 g/mol  logS: -0.53547  SlogP: 1.0538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208121  Sterimol/B1: 2.65118  Sterimol/B2: 2.79498  Sterimol/B3: 3.12183
  Sterimol/B4: 4.90674  Sterimol/L: 8.54859 
 
 Surface and Volume Properties
  Accessible surface: 280.068  Positive charged surface: 212.436  Negative charged surface: 67.6318  Volume: 112.25
  Hydrophobic surface: 189.475  Hydrophilic surface: 90.593
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs00019093
ACROSORGANICS-ZINC06662147