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ACROSORGANICS-ZINC03797742

 MMsINC code: MMs00015099
Type: Tautomer
Formula: C7H15N
SMILES:   NC1CCCCCC1
InChI:   InChI=1/C7H15N/c8-7-5-3-1-2-4-6-7/h7H,1-6,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.8338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 113.204 g/mol  logS: -1.26826  SlogP: 1.6679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.262502  Sterimol/B1: 2.45632  Sterimol/B2: 3.27991  Sterimol/B3: 3.68141
  Sterimol/B4: 4.70487  Sterimol/L: 8.85211 
 
 Surface and Volume Properties
  Accessible surface: 303.916  Positive charged surface: 241.184  Negative charged surface: 62.7321  Volume: 134.375
  Hydrophobic surface: 242.805  Hydrophilic surface: 61.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs00015098
ACROSORGANICS-ZINC03797742