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ACROSORGANICS-ZINC06030908

 MMsINC code: MMs00018808
Type: Tautomer
Formula: C7H15N
SMILES:   NC1CC(CCC1)C
InChI:   InChI=1/C7H15N/c1-6-3-2-4-7(8)5-6/h6-7H,2-5,8H2,1H3/t6-,7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.9169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 113.204 g/mol  logS: -1.26826  SlogP: 1.5238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.301164  Sterimol/B1: 2.98174  Sterimol/B2: 3.30446  Sterimol/B3: 3.3818
  Sterimol/B4: 4.14428  Sterimol/L: 8.77236 
 
 Surface and Volume Properties
  Accessible surface: 299.104  Positive charged surface: 238.333  Negative charged surface: 60.771  Volume: 133.75
  Hydrophobic surface: 232.017  Hydrophilic surface: 67.087
 
 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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Parent related molecule:


MMs00018807
ACROSORGANICS-ZINC06030908