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ACROSORGANICS-ZINC01641408

 MMsINC code: MMs00010113
Type: Neutral
Formula: C7H15N
SMILES:   NC1CCCCC1C
InChI:   InChI=1/C7H15N/c1-6-4-2-3-5-7(6)8/h6-7H,2-5,8H2,1H3/t6-,7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.96082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 113.204 g/mol  logS: -0.95481  SlogP: 1.5238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197548  Sterimol/B1: 2.82538  Sterimol/B2: 2.91597  Sterimol/B3: 2.99803
  Sterimol/B4: 5.05951  Sterimol/L: 8.78004 
 
 Surface and Volume Properties
  Accessible surface: 304.816  Positive charged surface: 243.169  Negative charged surface: 61.6475  Volume: 136.25
  Hydrophobic surface: 233.124  Hydrophilic surface: 71.692
 
 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


MMs00010114
ACROSORGANICS-ZINC01641408