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ACROSORGANICS-ZINC01641407

 MMsINC code: MMs00010111
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.73491 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: 0.231417  Sterimol/B1: 2.78225  Sterimol/B2: 2.98963  Sterimol/B3: 3.03538
  Sterimol/B4: 5.01734  Sterimol/L: 8.83585 
 
 Surface and Volume Properties
  Accessible surface: 303.896  Positive charged surface: 248.03  Negative charged surface: 55.8656  Volume: 135.5
  Hydrophobic surface: 231.503  Hydrophilic surface: 72.393
 
 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


MMs00010112
ACROSORGANICS-ZINC01641407