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ACROSORGANICS-ZINC02035003

 MMsINC code: MMs00012565
Type: Neutral
Formula: C7H15N
SMILES:   N1CCCCC1CC
InChI:   InChI=1/C7H15N/c1-2-7-5-3-4-6-8-7/h7-8H,2-6H2,1H3/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-1.99789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 113.204 g/mol  logS: -0.64061  SlogP: 1.5385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139102  Sterimol/B1: 2.77676  Sterimol/B2: 3.01969  Sterimol/B3: 3.51424
  Sterimol/B4: 4.13567  Sterimol/L: 10.1193 
 
 Surface and Volume Properties
  Accessible surface: 310.709  Positive charged surface: 254.962  Negative charged surface: 55.7468  Volume: 137
  Hydrophobic surface: 273.118  Hydrophilic surface: 37.591
 
 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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Ions/Tautomers related molecules


MMs00012566
ACROSORGANICS-ZINC02035003